3-methylhenicos-4-yn-3-ol

C22H42O — CID 12021387

IUPAC3-methylhenicos-4-yn-3-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(O)CC
InChIInChI=1S/C22H42O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3,23)5-2/h23H,4-19H2,1-3H3
InChIKeyPIINBYMEVOZTHD-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.02
Rot. Bonds15

About 3-methylhenicos-4-yn-3-ol

3-methylhenicos-4-yn-3-ol (PubChem CID 12021387) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 3-methylhenicos-4-yn-3-ol.

Molecular Properties

Compound Name3-methylhenicos-4-yn-3-ol
PubChem CID12021387
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name3-methylhenicos-4-yn-3-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(O)CC
InChIInChI=1S/C22H42O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3,23)5-2/h23H,4-19H2,1-3H3
InChIKeyPIINBYMEVOZTHD-UHFFFAOYSA-N
XLogP7.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Butylpentadec-6-yn-5-ol
CID 10978864
2-Hydroxy-2-methyl-3-eicosyne
CID 12021385
3-Hydroxy-2,2,3-tri-methyl-4-heneicosyne
CID 12021388
2-Methyl-3,5-octadecadiyne-2-ol
CID 23238811
2-Methyl-3,5-tricosadiyne-2-ol
CID 23238812
2-Methyl-3-docosyn-2-ol
CID 86040902
Triheptinyl-carbinol
CID 129634489
3-Methyldodeca-4,6-diyn-3-ol
CID 134993954
3-Ethynylheptadeca-1,4-diyn-3-ol
CID 138980139
3-Methylheptadeca-1,4-diyn-3-ol
CID 138980298
2-Methylnonadec-3-yn-2-ol
CID 44140143
5,8-Dibutyldodec-6-yne-5,8-diol
CID 71403309

Frequently Asked Questions

What is the IUPAC name of 3-methylhenicos-4-yn-3-ol?
The IUPAC name of 3-methylhenicos-4-yn-3-ol (CID 12021387) is 3-methylhenicos-4-yn-3-ol.
What is the SMILES notation for 3-methylhenicos-4-yn-3-ol?
The canonical SMILES for 3-methylhenicos-4-yn-3-ol is CCCCCCCCCCCCCCCCC#CC(C)(O)CC.
What is the InChIKey of 3-methylhenicos-4-yn-3-ol?
The InChIKey is PIINBYMEVOZTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3,23)5-2/h23H,4-19H2,1-3H3.
What are the key properties of 3-methylhenicos-4-yn-3-ol?
3-methylhenicos-4-yn-3-ol has a molecular weight of 322.58 g/mol, XLogP of 7.02, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhenicos-4-yn-3-ol is sourced from PubChem (CID 12021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).