7,7-dimethylhexadec-9-en-5-yne

C18H32 — CID 123163341

IUPAC7,7-dimethylhexadec-9-en-5-yne
SMILESCCCCC#CC(C)(C)CC=CCCCCCC
InChIInChI=1S/C18H32/c1-5-7-9-11-12-13-15-17-18(3,4)16-14-10-8-6-2/h13,15H,5-12,17H2,1-4H3
InChIKeyOCHNOGPGFKZRNP-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.12
Rot. Bonds9

About 7,7-dimethylhexadec-9-en-5-yne

7,7-dimethylhexadec-9-en-5-yne (PubChem CID 123163341) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 7,7-dimethylhexadec-9-en-5-yne.

Molecular Properties

Compound Name7,7-dimethylhexadec-9-en-5-yne
PubChem CID123163341
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name7,7-dimethylhexadec-9-en-5-yne
SMILESCCCCC#CC(C)(C)CC=CCCCCCC
InChIInChI=1S/C18H32/c1-5-7-9-11-12-13-15-17-18(3,4)16-14-10-8-6-2/h13,15H,5-12,17H2,1-4H3
InChIKeyOCHNOGPGFKZRNP-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
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'}

Analyze 7,7-dimethylhexadec-9-en-5-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8,15-Heptadecatriene-11,13-diyne
CID 149752
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne
CID 131751122
1,8,15-Heptadecatriene-11,13-diyne, (E,E)-
CID 19801361
Heptadeca-1,8-diene-11,13,15-triyne
CID 71326872
Heptadeca-1,8-dien-11,13-diyne
CID 163026206
6Z-Nonadecen-9-yne
CID 56936084
(Z)-hexadec-7-en-9-yne
CID 11264498
(7e)-Hexadec-7-ene-9-yne
CID 11345044
(Z)-tetracos-11-en-13-yne
CID 12130766
(E)-octadec-10-en-7-yne
CID 12430139
Octadec-7-en-5-yne
CID 53771283
(E)-octadec-7-en-9,11-diyne
CID 101092836

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethylhexadec-9-en-5-yne?
The IUPAC name of 7,7-dimethylhexadec-9-en-5-yne (CID 123163341) is 7,7-dimethylhexadec-9-en-5-yne.
What is the SMILES notation for 7,7-dimethylhexadec-9-en-5-yne?
The canonical SMILES for 7,7-dimethylhexadec-9-en-5-yne is CCCCC#CC(C)(C)CC=CCCCCCC.
What is the InChIKey of 7,7-dimethylhexadec-9-en-5-yne?
The InChIKey is OCHNOGPGFKZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-5-7-9-11-12-13-15-17-18(3,4)16-14-10-8-6-2/h13,15H,5-12,17H2,1-4H3.
What are the key properties of 7,7-dimethylhexadec-9-en-5-yne?
7,7-dimethylhexadec-9-en-5-yne has a molecular weight of 248.45 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethylhexadec-9-en-5-yne is sourced from PubChem (CID 123163341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).