12-methylpentadec-6-yne

C16H30 — CID 142980159

IUPAC12-methylpentadec-6-yne
SMILESCCCCCC#CCCCCC(C)CCC
InChIInChI=1S/C16H30/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-8,11-15H2,1-3H3
InChIKeyLPZZGQPLMZWDKD-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.57
Rot. Bonds9

About 12-methylpentadec-6-yne

12-methylpentadec-6-yne (PubChem CID 142980159) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 12-methylpentadec-6-yne.

Molecular Properties

Compound Name12-methylpentadec-6-yne
PubChem CID142980159
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name12-methylpentadec-6-yne
SMILESCCCCCC#CCCCCC(C)CCC
InChIInChI=1S/C16H30/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-8,11-15H2,1-3H3
InChIKeyLPZZGQPLMZWDKD-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-methylpentadec-6-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

18,21-dimethyloctacos-12-yne
CID 22224150
10-methylheptadec-3-yne
CID 22224077
9-methylhexadec-5-yne
CID 22223866
(4S)-4-methyltridecane
CID 24884428
(4R)-4-methyldecane
CID 57191620
4,9-dimethylpentadecane
CID 123851930
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361
4-methyltritriacontane
CID 71346224
4,10-dimethyltriacontane
CID 6430425
4,8,14-trimethyltetratriacontane
CID 6431076
4,11-dimethyltetradec-6-yne
CID 134995149

Frequently Asked Questions

What is the IUPAC name of 12-methylpentadec-6-yne?
The IUPAC name of 12-methylpentadec-6-yne (CID 142980159) is 12-methylpentadec-6-yne.
What is the SMILES notation for 12-methylpentadec-6-yne?
The canonical SMILES for 12-methylpentadec-6-yne is CCCCCC#CCCCCC(C)CCC.
What is the InChIKey of 12-methylpentadec-6-yne?
The InChIKey is LPZZGQPLMZWDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-8,11-15H2,1-3H3.
What are the key properties of 12-methylpentadec-6-yne?
12-methylpentadec-6-yne has a molecular weight of 222.42 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylpentadec-6-yne is sourced from PubChem (CID 142980159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).