chempirical

Crocetin

C20H24O4CAS 27876-94-4328.41 g/mol

Open in Covalent MOL file
OHOOOH
AlkeneCarboxylic acid

Properties

Molecular formula
C20H24O4
Molar mass
328.41 g/mol
Exact mass
328.1675 Da
Melting point
286 °C
logP
4.61Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
8
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
27876-94-4
SMILES
CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O
InChIKey
PANKHBYNKQNAHN-MQQNZMFNSA-N
InChI
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E)-
  • 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-
  • 8,8′-Diapo-ψ,ψ-carotenedioic acid
  • (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid
  • α-Crocetin
  • Crocetin (stable)
  • trans-Crocetin
  • Stable crocetin
  • NSC 407300
  • Transcrocetin
  • Apocarotenic acid
  • Crobit P
  • LEAF-4L6715
  • LEAF 4L 6715

Work with Crocetin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

cis-α,β-Dimethylacrylic acid565-63-945 % similar Tiglic acid80-59-145 % similar Citraconic acid498-23-742 % similar Mesaconic acid498-24-842 % similar (E)-2-Methyl-2-pentenoic acid16957-70-341 % similar 2-Methylpent-2-en-1-oic acid3142-72-141 % similar α-Methylcinnamic acid1199-77-537 % similar Crocin42553-65-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Macelignan107534-93-0 Guaiacin36531-08-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia