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

C15H18O5 — CID 150244234

IUPAC(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=C[C@@]1(C(=O)O)C(=O)C1CCCC1
InChIInChI=1S/C15H18O5/c1-9-11(13(17)18)7-4-8-15(9,14(19)20)12(16)10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)(H,19,20)/t9?,15-/m0/s1
InChIKeyFYECCVANBUEIHH-POGJTHQKSA-N
MW278.30 g/mol
LogP2.03
Rot. Bonds4

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

(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150244234) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150244234
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=C[C@@]1(C(=O)O)C(=O)C1CCCC1
InChIInChI=1S/C15H18O5/c1-9-11(13(17)18)7-4-8-15(9,14(19)20)12(16)10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)(H,19,20)/t9?,15-/m0/s1
InChIKeyFYECCVANBUEIHH-POGJTHQKSA-N
XLogP2.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150244234) is (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=C[C@@]1(C(=O)O)C(=O)C1CCCC1.
What is the InChIKey of (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is FYECCVANBUEIHH-POGJTHQKSA-N. The full InChI is InChI=1S/C15H18O5/c1-9-11(13(17)18)7-4-8-15(9,14(19)20)12(16)10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)(H,19,20)/t9?,15-/m0/s1.
What are the key properties of (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150244234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).