1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid

C18H22O7 — CID 87123043

IUPAC1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC1=CCCCC1(C(=O)O)C(=O)OC(=O)C1(C(=O)O)CCCC=C1C
InChIInChI=1S/C18H22O7/c1-11-7-3-5-9-17(11,13(19)20)15(23)25-16(24)18(14(21)22)10-6-4-8-12(18)2/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCOYVDECWJHSQRX-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.46
Rot. Bonds4

About 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid

1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid (PubChem CID 87123043) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid
PubChem CID87123043
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC1=CCCCC1(C(=O)O)C(=O)OC(=O)C1(C(=O)O)CCCC=C1C
InChIInChI=1S/C18H22O7/c1-11-7-3-5-9-17(11,13(19)20)15(23)25-16(24)18(14(21)22)10-6-4-8-12(18)2/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCOYVDECWJHSQRX-UHFFFAOYSA-N
XLogP2.46
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
CID 15419397
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
1-(1,5-dimethylpyrazol-3-yl)cyclopentane-1-carboxylic acid
CID 82611606
1-(cyclopentene-1-carbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(cyclopentene-1-carbonylamino)cyclohexane-1-carboxylate
CID 161429718
1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481805
2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid
CID 139615001
(1-methylcyclopropanecarbonyl) 1-methylcyclopropane-1-carboxylate
CID 150043485
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 87233983
tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
CID 173429173
methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
CID 10726957
6-[(Z)-2-bromo-2-chloroethenyl]-1,6-dimethylcyclohexene
CID 88826043

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid (CID 87123043) is 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid is CC1=CCCCC1(C(=O)O)C(=O)OC(=O)C1(C(=O)O)CCCC=C1C.
What is the InChIKey of 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is COYVDECWJHSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-11-7-3-5-9-17(11,13(19)20)15(23)25-16(24)18(14(21)22)10-6-4-8-12(18)2/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid?
1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 87123043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).