(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate

C17H18O5 — CID 135048027

IUPAC(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
SMILESC=CCOC(=O)C1(COC(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C17H18O5/c1-2-11-21-16(20)17(10-6-9-14(17)18)12-22-15(19)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2
InChIKeyORLXOJBZGQZPSZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.31
Rot. Bonds6

About (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate

(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate (PubChem CID 135048027) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate.

Molecular Properties

Compound Name(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
PubChem CID135048027
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
SMILESC=CCOC(=O)C1(COC(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C17H18O5/c1-2-11-21-16(20)17(10-6-9-14(17)18)12-22-15(19)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2
InChIKeyORLXOJBZGQZPSZ-UHFFFAOYSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
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

prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
prop-2-enyl 2-oxo-1-pent-2-enylcyclopentane-1-carboxylate
CID 54103768
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
formic acid;prop-2-enyl benzoate
CID 174813743
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl)methyl benzoate
CID 10465127
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate
CID 139728702
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate?
The IUPAC name of (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate (CID 135048027) is (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate.
What is the SMILES notation for (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate?
The canonical SMILES for (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate is C=CCOC(=O)C1(COC(=O)c2ccccc2)CCCC1=O.
What is the InChIKey of (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate?
The InChIKey is ORLXOJBZGQZPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-11-21-16(20)17(10-6-9-14(17)18)12-22-15(19)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2.
What are the key properties of (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate?
(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate is sourced from PubChem (CID 135048027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).