9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne

C26H48 — CID 123736055

IUPAC9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
SMILESCC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C
InChIInChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3
InChIKeyOCPLPVBDJWJYKX-UHFFFAOYSA-N
MW360.67 g/mol
LogP8.81
Rot. Bonds12

About 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne

9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne (PubChem CID 123736055) has the molecular formula C26H48 and a molecular weight of 360.67 g/mol. Its IUPAC name is 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne.

Molecular Properties

Compound Name9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
PubChem CID123736055
Molecular FormulaC26H48
Molecular Weight360.67 g/mol
Exact Mass360.38
IUPAC Name9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
SMILESCC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C
InChIInChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3
InChIKeyOCPLPVBDJWJYKX-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.67
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The IUPAC name of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne (CID 123736055) is 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne.
What is the SMILES notation for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The canonical SMILES for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne is CC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C.
What is the InChIKey of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The InChIKey is OCPLPVBDJWJYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3.
What are the key properties of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne has a molecular weight of 360.67 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne is sourced from PubChem (CID 123736055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).