1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid

C7H10O4 — CID 13416320

IUPAC1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC1C
InChIInChI=1S/C7H10O4/c1-4-3-7(4,5(8)9)6(10)11-2/h4H,3H2,1-2H3,(H,8,9)
InChIKeyRKQOWBIRNZFAEV-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.27
Rot. Bonds2

About 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid

1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid (PubChem CID 13416320) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid
PubChem CID13416320
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC1C
InChIInChI=1S/C7H10O4/c1-4-3-7(4,5(8)9)6(10)11-2/h4H,3H2,1-2H3,(H,8,9)
InChIKeyRKQOWBIRNZFAEV-UHFFFAOYSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.27
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-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid (CID 13416320) is 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid is COC(=O)C1(C(=O)O)CC1C.
What is the InChIKey of 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is RKQOWBIRNZFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-3-7(4,5(8)9)6(10)11-2/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid?
1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13416320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).