1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

C9H10O4 — CID 12865896

IUPAC1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H10O4/c1-13-8(12)9(7(10)11)5-3-2-4-6-9/h2-5H,6H2,1H3,(H,10,11)
InChIKeyNRLZZEZRKCXSEX-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.75
Rot. Bonds2

About 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 12865896) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID12865896
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H10O4/c1-13-8(12)9(7(10)11)5-3-2-4-6-9/h2-5H,6H2,1H3,(H,10,11)
InChIKeyNRLZZEZRKCXSEX-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (CID 12865896) is 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is COC(=O)C1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NRLZZEZRKCXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-8(12)9(7(10)11)5-3-2-4-6-9/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 12865896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).