3-methylheptadeca-1,4-diyn-3-ol

C18H30O — CID 138980298

IUPAC3-methylheptadeca-1,4-diyn-3-ol
SMILESC#CC(C)(O)C#CCCCCCCCCCCCC
InChIInChI=1S/C18H30O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3,19)5-2/h2,19H,4,6-15H2,1,3H3
InChIKeyGBBLCSFPLIBJHH-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.68
Rot. Bonds10

About 3-methylheptadeca-1,4-diyn-3-ol

3-methylheptadeca-1,4-diyn-3-ol (PubChem CID 138980298) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-methylheptadeca-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-methylheptadeca-1,4-diyn-3-ol
PubChem CID138980298
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name3-methylheptadeca-1,4-diyn-3-ol
SMILESC#CC(C)(O)C#CCCCCCCCCCCCC
InChIInChI=1S/C18H30O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3,19)5-2/h2,19H,4,6-15H2,1,3H3
InChIKeyGBBLCSFPLIBJHH-UHFFFAOYSA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.68
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

3-(Trifluoromethyl)heptadeca-1,4-diyn-3-ol
CID 138980144
2-Methylnon-3-yn-2-ol
CID 11672699
Hexadecynol
CID 22348650
2-Methyldodeca-3,5-diyn-2-ol
CID 11264003
2-Hydroxy-2-methyl-3-eicosyne
CID 12021385
3-Hydroxy-3-methyl-4-heneicosyne
CID 12021387
2-Methyl-3-decyn-2-ol
CID 12384075
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-Ethynylheptadeca-1,4-diyn-3-ol
CID 138980139

Frequently Asked Questions

What is the IUPAC name of 3-methylheptadeca-1,4-diyn-3-ol?
The IUPAC name of 3-methylheptadeca-1,4-diyn-3-ol (CID 138980298) is 3-methylheptadeca-1,4-diyn-3-ol.
What is the SMILES notation for 3-methylheptadeca-1,4-diyn-3-ol?
The canonical SMILES for 3-methylheptadeca-1,4-diyn-3-ol is C#CC(C)(O)C#CCCCCCCCCCCCC.
What is the InChIKey of 3-methylheptadeca-1,4-diyn-3-ol?
The InChIKey is GBBLCSFPLIBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3,19)5-2/h2,19H,4,6-15H2,1,3H3.
What are the key properties of 3-methylheptadeca-1,4-diyn-3-ol?
3-methylheptadeca-1,4-diyn-3-ol has a molecular weight of 262.44 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptadeca-1,4-diyn-3-ol is sourced from PubChem (CID 138980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).