2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid

C16H18O4 — CID 57003412

IUPAC2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1OC(=O)C1(C(=O)O)C=CCC=C1C
InChIInChI=1S/C16H18O4/c1-11-7-3-4-9-13(11)20-15(19)16(14(17)18)10-6-5-8-12(16)2/h4,6-10,13H,3,5H2,1-2H3,(H,17,18)
InChIKeyZLZHFXSQLOLVNX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.78
Rot. Bonds3

About 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid

2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 57003412) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID57003412
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1OC(=O)C1(C(=O)O)C=CCC=C1C
InChIInChI=1S/C16H18O4/c1-11-7-3-4-9-13(11)20-15(19)16(14(17)18)10-6-5-8-12(16)2/h4,6-10,13H,3,5H2,1-2H3,(H,17,18)
InChIKeyZLZHFXSQLOLVNX-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid 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

dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
CID 135014644
(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid
CID 22242044
1,4-Bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 23514208
6-Methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 68795389
2-Butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid
CID 87093462
6-[2,4-Dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid
CID 87099268
6-[2,4-Dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid
CID 87660451
3-Ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 118356576
4-Ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 139812717
1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
CID 142641475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid (CID 57003412) is 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CCC=CC1OC(=O)C1(C(=O)O)C=CCC=C1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is ZLZHFXSQLOLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11-7-3-4-9-13(11)20-15(19)16(14(17)18)10-6-5-8-12(16)2/h4,6-10,13H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid?
2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 57003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).