2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H26O4 — CID 152677797

IUPAC2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=CC(C(C)(C)C)=CC1(C)C(=O)O
InChIInChI=1S/C17H26O4/c1-6-7-8-13-12(14(18)19)9-11(16(2,3)4)10-17(13,5)15(20)21/h9-10,13H,6-8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyZMWQBLPWXCHAIY-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.88
Rot. Bonds5

About 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 152677797) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID152677797
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=CC(C(C)(C)C)=CC1(C)C(=O)O
InChIInChI=1S/C17H26O4/c1-6-7-8-13-12(14(18)19)9-11(16(2,3)4)10-17(13,5)15(20)21/h9-10,13H,6-8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyZMWQBLPWXCHAIY-UHFFFAOYSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic 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-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 152677797) is 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1C(C(=O)O)=CC(C(C)(C)C)=CC1(C)C(=O)O.
What is the InChIKey of 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ZMWQBLPWXCHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-7-8-13-12(14(18)19)9-11(16(2,3)4)10-17(13,5)15(20)21/h9-10,13H,6-8H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-tert-butyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 152677797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).