1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid

C12H16O5 — CID 164676761

IUPAC1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid
SMILESO=C1CCCCCC1OC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H16O5/c13-8-4-2-1-3-5-9(8)17-11(16)12(6-7-12)10(14)15/h9H,1-7H2,(H,14,15)
InChIKeyZSHKRVQQKPUJSF-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.30
Rot. Bonds3

About 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid

1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 164676761) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid
PubChem CID164676761
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid
SMILESO=C1CCCCCC1OC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H16O5/c13-8-4-2-1-3-5-9(8)17-11(16)12(6-7-12)10(14)15/h9H,1-7H2,(H,14,15)
InChIKeyZSHKRVQQKPUJSF-UHFFFAOYSA-N
XLogP1.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyloxycarbonylcyclopentane-1-carboxylic acid
CID 90449500
(2-oxocycloheptyl) benzoate
CID 12723134
1-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164679911
[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7817800
[(1S)-2-oxocyclohexyl] N-tert-butylcarbamate
CID 174690279
(2-oxocyclododecyl) 2-iodobenzoate
CID 15438266
(2-oxocyclopentyl) 2-methylpropanoate
CID 118886288
(2-oxocyclohexyl) 5-bromofuran-2-carboxylate
CID 3625853
2-anilinooxycycloheptan-1-one
CID 23124527
2-oxocyclodecane-1-carboxylic acid
CID 123244832
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
1-(1-cyclopentylcyclohexyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443098

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid (CID 164676761) is 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid is O=C1CCCCCC1OC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is ZSHKRVQQKPUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c13-8-4-2-1-3-5-9(8)17-11(16)12(6-7-12)10(14)15/h9H,1-7H2,(H,14,15).
What are the key properties of 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid?
1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 164676761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).