(E,3R)-14-methyldocos-4-en-1-yn-3-ol

C23H42O — CID 10382264

IUPAC(E,3R)-14-methyldocos-4-en-1-yn-3-ol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C23H42O/c1-4-6-7-8-13-16-19-22(3)20-17-14-11-9-10-12-15-18-21-23(24)5-2/h2,18,21-24H,4,6-17,19-20H2,1,3H3/b21-18+/t22?,23-/m0/s1
InChIKeyOJSONOXLRPJULC-TVVHOIPDSA-N
MW334.59 g/mol
LogP7.04
Rot. Bonds17

About (E,3R)-14-methyldocos-4-en-1-yn-3-ol

(E,3R)-14-methyldocos-4-en-1-yn-3-ol (PubChem CID 10382264) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is (E,3R)-14-methyldocos-4-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-14-methyldocos-4-en-1-yn-3-ol
PubChem CID10382264
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name(E,3R)-14-methyldocos-4-en-1-yn-3-ol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C23H42O/c1-4-6-7-8-13-16-19-22(3)20-17-14-11-9-10-12-15-18-21-23(24)5-2/h2,18,21-24H,4,6-17,19-20H2,1,3H3/b21-18+/t22?,23-/m0/s1
InChIKeyOJSONOXLRPJULC-TVVHOIPDSA-N
XLogP7.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

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CID 163029238
icosa-4,13-dien-1-yn-3-ol
CID 163112599
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
19-methylicos-4-en-1-yn-3-ol
CID 1660
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
2,11-dimethylhexadec-3-ene
CID 123962533
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266

Frequently Asked Questions

What is the IUPAC name of (E,3R)-14-methyldocos-4-en-1-yn-3-ol?
The IUPAC name of (E,3R)-14-methyldocos-4-en-1-yn-3-ol (CID 10382264) is (E,3R)-14-methyldocos-4-en-1-yn-3-ol.
What is the SMILES notation for (E,3R)-14-methyldocos-4-en-1-yn-3-ol?
The canonical SMILES for (E,3R)-14-methyldocos-4-en-1-yn-3-ol is C#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCCCCC.
What is the InChIKey of (E,3R)-14-methyldocos-4-en-1-yn-3-ol?
The InChIKey is OJSONOXLRPJULC-TVVHOIPDSA-N. The full InChI is InChI=1S/C23H42O/c1-4-6-7-8-13-16-19-22(3)20-17-14-11-9-10-12-15-18-21-23(24)5-2/h2,18,21-24H,4,6-17,19-20H2,1,3H3/b21-18+/t22?,23-/m0/s1.
What are the key properties of (E,3R)-14-methyldocos-4-en-1-yn-3-ol?
(E,3R)-14-methyldocos-4-en-1-yn-3-ol has a molecular weight of 334.59 g/mol, XLogP of 7.04, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-14-methyldocos-4-en-1-yn-3-ol is sourced from PubChem (CID 10382264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).