9-methylheptadec-1-en-10-yne

C18H32 — CID 11715759

IUPAC9-methylheptadec-1-en-10-yne
SMILESC=CCCCCCCC(C)C#CCCCCCC
InChIInChI=1S/C18H32/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4,18H,1,5-14,16H2,2-3H3
InChIKeyHUGQSYXFKSPXKD-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.12
Rot. Bonds11

About 9-methylheptadec-1-en-10-yne

9-methylheptadec-1-en-10-yne (PubChem CID 11715759) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 9-methylheptadec-1-en-10-yne.

Molecular Properties

Compound Name9-methylheptadec-1-en-10-yne
PubChem CID11715759
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name9-methylheptadec-1-en-10-yne
SMILESC=CCCCCCCC(C)C#CCCCCCC
InChIInChI=1S/C18H32/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4,18H,1,5-14,16H2,2-3H3
InChIKeyHUGQSYXFKSPXKD-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methylheptadec-1-en-10-yne?
The IUPAC name of 9-methylheptadec-1-en-10-yne (CID 11715759) is 9-methylheptadec-1-en-10-yne.
What is the SMILES notation for 9-methylheptadec-1-en-10-yne?
The canonical SMILES for 9-methylheptadec-1-en-10-yne is C=CCCCCCCC(C)C#CCCCCCC.
What is the InChIKey of 9-methylheptadec-1-en-10-yne?
The InChIKey is HUGQSYXFKSPXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4,18H,1,5-14,16H2,2-3H3.
What are the key properties of 9-methylheptadec-1-en-10-yne?
9-methylheptadec-1-en-10-yne has a molecular weight of 248.45 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylheptadec-1-en-10-yne is sourced from PubChem (CID 11715759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).