(Z)-14-methyldocos-3-en-1-yne-5,6-diol

C23H42O2 — CID 171118600

IUPAC(Z)-14-methyldocos-3-en-1-yne-5,6-diol
SMILESC#C/C=C\C(O)C(O)CCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C23H42O2/c1-4-6-8-9-11-14-17-21(3)18-15-12-10-13-16-20-23(25)22(24)19-7-5-2/h2,7,19,21-25H,4,6,8-18,20H2,1,3H3/b19-7-
InChIKeyJNJCFXAINADHBA-GXHLCREISA-N
MW350.59 g/mol
LogP6.01
Rot. Bonds17

About (Z)-14-methyldocos-3-en-1-yne-5,6-diol

(Z)-14-methyldocos-3-en-1-yne-5,6-diol (PubChem CID 171118600) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is (Z)-14-methyldocos-3-en-1-yne-5,6-diol.

Molecular Properties

Compound Name(Z)-14-methyldocos-3-en-1-yne-5,6-diol
PubChem CID171118600
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name(Z)-14-methyldocos-3-en-1-yne-5,6-diol
SMILESC#C/C=C\C(O)C(O)CCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C23H42O2/c1-4-6-8-9-11-14-17-21(3)18-15-12-10-13-16-20-23(25)22(24)19-7-5-2/h2,7,19,21-25H,4,6,8-18,20H2,1,3H3/b19-7-
InChIKeyJNJCFXAINADHBA-GXHLCREISA-N
XLogP6.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-14-methyldocos-3-en-1-yne-5,6-diol?
The IUPAC name of (Z)-14-methyldocos-3-en-1-yne-5,6-diol (CID 171118600) is (Z)-14-methyldocos-3-en-1-yne-5,6-diol.
What is the SMILES notation for (Z)-14-methyldocos-3-en-1-yne-5,6-diol?
The canonical SMILES for (Z)-14-methyldocos-3-en-1-yne-5,6-diol is C#C/C=C\C(O)C(O)CCCCCCCC(C)CCCCCCCC.
What is the InChIKey of (Z)-14-methyldocos-3-en-1-yne-5,6-diol?
The InChIKey is JNJCFXAINADHBA-GXHLCREISA-N. The full InChI is InChI=1S/C23H42O2/c1-4-6-8-9-11-14-17-21(3)18-15-12-10-13-16-20-23(25)22(24)19-7-5-2/h2,7,19,21-25H,4,6,8-18,20H2,1,3H3/b19-7-.
What are the key properties of (Z)-14-methyldocos-3-en-1-yne-5,6-diol?
(Z)-14-methyldocos-3-en-1-yne-5,6-diol has a molecular weight of 350.59 g/mol, XLogP of 6.01, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-14-methyldocos-3-en-1-yne-5,6-diol is sourced from PubChem (CID 171118600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).