2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H20O5 — CID 174453670

IUPAC2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1C(=O)C1CCCCC1
InChIInChI=1S/C16H20O5/c1-16(15(20)21)9-5-8-11(14(18)19)12(16)13(17)10-6-3-2-4-7-10/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMUBSXBDEFIEEQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.42
Rot. Bonds4

About 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174453670) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174453670
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1C(=O)C1CCCCC1
InChIInChI=1S/C16H20O5/c1-16(15(20)21)9-5-8-11(14(18)19)12(16)13(17)10-6-3-2-4-7-10/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMUBSXBDEFIEEQ-UHFFFAOYSA-N
XLogP2.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174453670) is 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1C(=O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QMUBSXBDEFIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(15(20)21)9-5-8-11(14(18)19)12(16)13(17)10-6-3-2-4-7-10/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174453670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).