methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate

C23H34O4 — CID 14056112

IUPACmethyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3/b6-5-,11-9-,13-10-,15-12-,19-16+/t22-/m0/s1
InChIKeyRFNFBBJIGIIGSS-IFJHIGKFSA-N
MW374.52 g/mol
LogP5.62
Rot. Bonds14

About methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate

methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 14056112) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
PubChem CID14056112
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3/b6-5-,11-9-,13-10-,15-12-,19-16+/t22-/m0/s1
InChIKeyRFNFBBJIGIIGSS-IFJHIGKFSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hexenyl pentanoate, (2E)-
CID 5352974
Epeleuton
CID 133082733
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
CID 21158474
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Topsentolide A2
CID 11602133
Topsentolide A1
CID 11623865
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
CID 71668299
eoxin A4(1-)
CID 119058203
(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate
CID 119058222
methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-methoxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390700
(5E,7Z,10Z,13Z,16Z,19Z)-4-methoxydocosa-5,7,10,13,16,19-hexaenoic acid
CID 44390755

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate?
The IUPAC name of methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate (CID 14056112) is methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate.
What is the SMILES notation for methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate?
The canonical SMILES for methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate?
The InChIKey is RFNFBBJIGIIGSS-IFJHIGKFSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3/b6-5-,11-9-,13-10-,15-12-,19-16+/t22-/m0/s1.
What are the key properties of methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate?
methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 374.52 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 14056112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).