[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate

C23H38O5 — CID 162977645

IUPAC[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
SMILESC=CCCCCC(C)CCCC=CC#CCC[C@H](OC)C(=O)OC[C@@H](O)CO
InChIInChI=1S/C23H38O5/c1-4-5-6-12-15-20(2)16-13-10-8-7-9-11-14-17-22(27-3)23(26)28-19-21(25)18-24/h4,7-8,20-22,24-25H,1,5-6,10,12-19H2,2-3H3/t20?,21-,22-/m0/s1
InChIKeyZOURGFUMJSSZCY-QIFDKBNDSA-N
MW394.55 g/mol
LogP3.79
Rot. Bonds16

About [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate

[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate (PubChem CID 162977645) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
PubChem CID162977645
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
SMILESC=CCCCCC(C)CCCC=CC#CCC[C@H](OC)C(=O)OC[C@@H](O)CO
InChIInChI=1S/C23H38O5/c1-4-5-6-12-15-20(2)16-13-10-8-7-9-11-14-17-22(27-3)23(26)28-19-21(25)18-24/h4,7-8,20-22,24-25H,1,5-6,10,12-19H2,2-3H3/t20?,21-,22-/m0/s1
InChIKeyZOURGFUMJSSZCY-QIFDKBNDSA-N
XLogP3.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate 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-Methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
CID 10930192
Stellettic Acid A
CID 11067245
[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
CID 11112414
Z-Stellettic acid B
CID 10914199
[(2S)-2,3-dihydroxypropyl] (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
CID 10971267
(E)-Stellettic Acid B
CID 11088509
2-Methoxy-12-methyloctadeca-17-ene-5-ynoic acid
CID 10381484
1,3-dihydroxypropan-2-yl (2R,5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoate
CID 44410687
[(2S)-2,3-dihydroxypropyl] (5Z,9Z)-23-methyltetracosa-5,9-dienoate
CID 11048685
sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
CID 44584589
alpha-Methyl-1-arachidonoylglycerol
CID 11338352
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-16,16-dimethyldocosa-5,8,11,14-tetraenoate
CID 44406742

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate (CID 162977645) is [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate is C=CCCCCC(C)CCCC=CC#CCC[C@H](OC)C(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The InChIKey is ZOURGFUMJSSZCY-QIFDKBNDSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-5-6-12-15-20(2)16-13-10-8-7-9-11-14-17-22(27-3)23(26)28-19-21(25)18-24/h4,7-8,20-22,24-25H,1,5-6,10,12-19H2,2-3H3/t20?,21-,22-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate has a molecular weight of 394.55 g/mol, XLogP of 3.79, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate is sourced from PubChem (CID 162977645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).