5-butylnona-3,4-dien-1-yne

C13H20 — CID 11095172

IUPAC5-butylnona-3,4-dien-1-yne
SMILESC#CC=C=C(CCCC)CCCC
InChIInChI=1S/C13H20/c1-4-7-10-13(11-8-5-2)12-9-6-3/h1,7H,5-6,8-9,11-12H2,2-3H3
InChIKeyILPWOABGMQJJBS-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.08
Rot. Bonds6

About 5-butylnona-3,4-dien-1-yne

5-butylnona-3,4-dien-1-yne (PubChem CID 11095172) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-butylnona-3,4-dien-1-yne.

Molecular Properties

Compound Name5-butylnona-3,4-dien-1-yne
PubChem CID11095172
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-butylnona-3,4-dien-1-yne
SMILESC#CC=C=C(CCCC)CCCC
InChIInChI=1S/C13H20/c1-4-7-10-13(11-8-5-2)12-9-6-3/h1,7H,5-6,8-9,11-12H2,2-3H3
InChIKeyILPWOABGMQJJBS-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-butylnona-3,4-dien-1-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-Methyl-1,2-cyclohexadecadiene
CID 10879076
1-Butylcyclodeca-1,2-diene
CID 11310057
1-Butylcyclonona-1,2-diene
CID 11378840
Nonane, 5-ethenylidene-
CID 10941127
1-Nonyne, 3-methylene-
CID 11018929
3-Methylnona-1,2-diene
CID 15570329
1-Methylcyclodeca-1,2-diene
CID 57121646
3,11-Dimethylidenetrideca-1,12-diyne
CID 10608109
6-Ethenylidenedec-1-yne
CID 10678566
14-Methylpentadeca-12,13-dien-1,7-diyne
CID 11117411
5-Ethenylideneundecane
CID 12123552
2-Methyl-2,3-dodecadiene
CID 12632752

Frequently Asked Questions

What is the IUPAC name of 5-butylnona-3,4-dien-1-yne?
The IUPAC name of 5-butylnona-3,4-dien-1-yne (CID 11095172) is 5-butylnona-3,4-dien-1-yne.
What is the SMILES notation for 5-butylnona-3,4-dien-1-yne?
The canonical SMILES for 5-butylnona-3,4-dien-1-yne is C#CC=C=C(CCCC)CCCC.
What is the InChIKey of 5-butylnona-3,4-dien-1-yne?
The InChIKey is ILPWOABGMQJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-4-7-10-13(11-8-5-2)12-9-6-3/h1,7H,5-6,8-9,11-12H2,2-3H3.
What are the key properties of 5-butylnona-3,4-dien-1-yne?
5-butylnona-3,4-dien-1-yne has a molecular weight of 176.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnona-3,4-dien-1-yne is sourced from PubChem (CID 11095172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).