2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate

C18H22O3 — CID 139984002

IUPAC2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate
SMILESC=CCC1(CCOC(=O)c2ccccc2)C(=O)CCC1C
InChIInChI=1S/C18H22O3/c1-3-11-18(14(2)9-10-16(18)19)12-13-21-17(20)15-7-5-4-6-8-15/h3-8,14H,1,9-13H2,2H3
InChIKeyJMKWGXKXXZZILV-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.80
Rot. Bonds6

About 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate

2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate (PubChem CID 139984002) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate
PubChem CID139984002
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate
SMILESC=CCC1(CCOC(=O)c2ccccc2)C(=O)CCC1C
InChIInChI=1S/C18H22O3/c1-3-11-18(14(2)9-10-16(18)19)12-13-21-17(20)15-7-5-4-6-8-15/h3-8,14H,1,9-13H2,2H3
InChIKeyJMKWGXKXXZZILV-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
2-benzoyloxyethyl benzoate;ethene
CID 67969171
formic acid;prop-2-enyl benzoate
CID 174813743
2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
CID 146167142
(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
CID 135048027
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
azane;2-methoxyethyl benzoate
CID 174560204
(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
CID 146161648
propyl acetate;propyl benzoate
CID 123140515
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
3-oxobutyl benzoate
CID 10899468

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate?
The IUPAC name of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate (CID 139984002) is 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate.
What is the SMILES notation for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate?
The canonical SMILES for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate is C=CCC1(CCOC(=O)c2ccccc2)C(=O)CCC1C.
What is the InChIKey of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate?
The InChIKey is JMKWGXKXXZZILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-11-18(14(2)9-10-16(18)19)12-13-21-17(20)15-7-5-4-6-8-15/h3-8,14H,1,9-13H2,2H3.
What are the key properties of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate?
2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate has a molecular weight of 286.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate is sourced from PubChem (CID 139984002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).