1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C18H20O4 — CID 151121661

IUPAC1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCc1ccc(CC2(C(=O)O)C=C(C)C=C(C(=O)O)C2)cc1
InChIInChI=1S/C18H20O4/c1-3-13-4-6-14(7-5-13)10-18(17(21)22)9-12(2)8-15(11-18)16(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMSHXCGIDWOIHEI-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.22
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151121661) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151121661
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCc1ccc(CC2(C(=O)O)C=C(C)C=C(C(=O)O)C2)cc1
InChIInChI=1S/C18H20O4/c1-3-13-4-6-14(7-5-13)10-18(17(21)22)9-12(2)8-15(11-18)16(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMSHXCGIDWOIHEI-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-ethylphenyl)methyl]-5-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 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151121661) is 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCc1ccc(CC2(C(=O)O)C=C(C)C=C(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is MSHXCGIDWOIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-13-4-6-14(7-5-13)10-18(17(21)22)9-12(2)8-15(11-18)16(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151121661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).