4-ethylhexadec-1-yn-1-ol

C18H34O — CID 87200075

IUPAC4-ethylhexadec-1-yn-1-ol
SMILESCCCCCCCCCCCCC(CC)CC#CO
InChIInChI=1S/C18H34O/c1-3-5-6-7-8-9-10-11-12-13-15-18(4-2)16-14-17-19/h18-19H,3-13,15-16H2,1-2H3
InChIKeyYBFHZDFPYPUHNJ-UHFFFAOYSA-N
MW266.47 g/mol
LogP6.05
Rot. Bonds13

About 4-ethylhexadec-1-yn-1-ol

4-ethylhexadec-1-yn-1-ol (PubChem CID 87200075) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is 4-ethylhexadec-1-yn-1-ol.

Molecular Properties

Compound Name4-ethylhexadec-1-yn-1-ol
PubChem CID87200075
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name4-ethylhexadec-1-yn-1-ol
SMILESCCCCCCCCCCCCC(CC)CC#CO
InChIInChI=1S/C18H34O/c1-3-5-6-7-8-9-10-11-12-13-15-18(4-2)16-14-17-19/h18-19H,3-13,15-16H2,1-2H3
InChIKeyYBFHZDFPYPUHNJ-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexadec-1-yn-1-ol?
The IUPAC name of 4-ethylhexadec-1-yn-1-ol (CID 87200075) is 4-ethylhexadec-1-yn-1-ol.
What is the SMILES notation for 4-ethylhexadec-1-yn-1-ol?
The canonical SMILES for 4-ethylhexadec-1-yn-1-ol is CCCCCCCCCCCCC(CC)CC#CO.
What is the InChIKey of 4-ethylhexadec-1-yn-1-ol?
The InChIKey is YBFHZDFPYPUHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O/c1-3-5-6-7-8-9-10-11-12-13-15-18(4-2)16-14-17-19/h18-19H,3-13,15-16H2,1-2H3.
What are the key properties of 4-ethylhexadec-1-yn-1-ol?
4-ethylhexadec-1-yn-1-ol has a molecular weight of 266.47 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexadec-1-yn-1-ol is sourced from PubChem (CID 87200075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).