3-ethynylheptadeca-1,4-diyn-3-ol

C19H28O — CID 138980139

IUPAC3-ethynylheptadeca-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)C#CCCCCCCCCCCCC
InChIInChI=1S/C19H28O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(20,5-2)6-3/h2-3,20H,4,7-16H2,1H3
InChIKeyHEEZHDTVGVBPLH-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.30
Rot. Bonds10

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

3-ethynylheptadeca-1,4-diyn-3-ol (PubChem CID 138980139) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-ethynylheptadeca-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-ethynylheptadeca-1,4-diyn-3-ol
PubChem CID138980139
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name3-ethynylheptadeca-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)C#CCCCCCCCCCCCC
InChIInChI=1S/C19H28O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(20,5-2)6-3/h2-3,20H,4,7-16H2,1H3
InChIKeyHEEZHDTVGVBPLH-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.30
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-Methylheptadeca-1,4-diyn-3-ol
CID 138980298

Frequently Asked Questions

What is the IUPAC name of 3-ethynylheptadeca-1,4-diyn-3-ol?
The IUPAC name of 3-ethynylheptadeca-1,4-diyn-3-ol (CID 138980139) is 3-ethynylheptadeca-1,4-diyn-3-ol.
What is the SMILES notation for 3-ethynylheptadeca-1,4-diyn-3-ol?
The canonical SMILES for 3-ethynylheptadeca-1,4-diyn-3-ol is C#CC(O)(C#C)C#CCCCCCCCCCCCC.
What is the InChIKey of 3-ethynylheptadeca-1,4-diyn-3-ol?
The InChIKey is HEEZHDTVGVBPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(20,5-2)6-3/h2-3,20H,4,7-16H2,1H3.
What are the key properties of 3-ethynylheptadeca-1,4-diyn-3-ol?
3-ethynylheptadeca-1,4-diyn-3-ol has a molecular weight of 272.43 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylheptadeca-1,4-diyn-3-ol is sourced from PubChem (CID 138980139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).