2-(3-methylbut-3-enyl)hexatriacontanoic acid

C41H80O2 — CID 163193982

IUPAC2-(3-methylbut-3-enyl)hexatriacontanoic acid
SMILESC=C(C)CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H80O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40(41(42)43)38-37-39(2)3/h40H,2,4-38H2,1,3H3,(H,42,43)
InChIKeyIHJQSPCHLRWRFG-UHFFFAOYSA-N
MW605.09 g/mol
LogP14.94
Rot. Bonds37

About 2-(3-methylbut-3-enyl)hexatriacontanoic acid

2-(3-methylbut-3-enyl)hexatriacontanoic acid (PubChem CID 163193982) has the molecular formula C41H80O2 and a molecular weight of 605.09 g/mol. Its IUPAC name is 2-(3-methylbut-3-enyl)hexatriacontanoic acid.

Molecular Properties

Compound Name2-(3-methylbut-3-enyl)hexatriacontanoic acid
PubChem CID163193982
Molecular FormulaC41H80O2
Molecular Weight605.09 g/mol
Exact Mass604.62
IUPAC Name2-(3-methylbut-3-enyl)hexatriacontanoic acid
SMILESC=C(C)CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H80O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40(41(42)43)38-37-39(2)3/h40H,2,4-38H2,1,3H3,(H,42,43)
InChIKeyIHJQSPCHLRWRFG-UHFFFAOYSA-N
XLogP14.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 514.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-methylbut-3-enyl)hexatriacontanoic acid 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 2-(3-methylbut-3-enyl)hexatriacontanoic acid?
The IUPAC name of 2-(3-methylbut-3-enyl)hexatriacontanoic acid (CID 163193982) is 2-(3-methylbut-3-enyl)hexatriacontanoic acid.
What is the SMILES notation for 2-(3-methylbut-3-enyl)hexatriacontanoic acid?
The canonical SMILES for 2-(3-methylbut-3-enyl)hexatriacontanoic acid is C=C(C)CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(3-methylbut-3-enyl)hexatriacontanoic acid?
The InChIKey is IHJQSPCHLRWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40(41(42)43)38-37-39(2)3/h40H,2,4-38H2,1,3H3,(H,42,43).
What are the key properties of 2-(3-methylbut-3-enyl)hexatriacontanoic acid?
2-(3-methylbut-3-enyl)hexatriacontanoic acid has a molecular weight of 605.09 g/mol, XLogP of 14.94, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enyl)hexatriacontanoic acid is sourced from PubChem (CID 163193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).