[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate

C23H40O4 — CID 144573475

IUPAC[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC(C)=O
InChIInChI=1S/C23H40O4/c1-3-4-5-9-13-16-23(26)17-14-11-8-6-7-10-12-15-22(20-24)18-19-27-21(2)25/h10,12,20,22H,3-9,11,13-19H2,1-2H3/b12-10+/t22-/m0/s1
InChIKeyBPEYFMJCBBYCHX-YUAYGMJFSA-N
MW380.57 g/mol
LogP5.97
Rot. Bonds19

About [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate

[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate (PubChem CID 144573475) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate.

Molecular Properties

Compound Name[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
PubChem CID144573475
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC(C)=O
InChIInChI=1S/C23H40O4/c1-3-4-5-9-13-16-23(26)17-14-11-8-6-7-10-12-15-22(20-24)18-19-27-21(2)25/h10,12,20,22H,3-9,11,13-19H2,1-2H3/b12-10+/t22-/m0/s1
InChIKeyBPEYFMJCBBYCHX-YUAYGMJFSA-N
XLogP5.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
CID 144573528
[(Z)-3-acetyloxydodec-5-enyl] acetate
CID 134338925
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
(E)-2-propyltridec-4-enal
CID 118354645
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
(E)-triacont-15-ene-8,23-dione
CID 11849500
N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
CID 144573474
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
3-formylhexyl acetate
CID 88900072

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?
The IUPAC name of [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate (CID 144573475) is [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate.
What is the SMILES notation for [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?
The canonical SMILES for [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate is CCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC(C)=O.
What is the InChIKey of [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?
The InChIKey is BPEYFMJCBBYCHX-YUAYGMJFSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-4-5-9-13-16-23(26)17-14-11-8-6-7-10-12-15-22(20-24)18-19-27-21(2)25/h10,12,20,22H,3-9,11,13-19H2,1-2H3/b12-10+/t22-/m0/s1.
What are the key properties of [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?
[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate has a molecular weight of 380.57 g/mol, XLogP of 5.97, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate is sourced from PubChem (CID 144573475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).