(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate

C17H22O4 — CID 69200136

IUPAC(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate
SMILESCCOC(=O)C1(C)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H22O4/c1-4-20-16(19)17(3)10-6-9-14(17)21-15(18)13-8-5-7-12(2)11-13/h5,7-8,11,14H,4,6,9-10H2,1-3H3
InChIKeyWEUZKZCNLCGILK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.27
Rot. Bonds4

About (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate

(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate (PubChem CID 69200136) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate
PubChem CID69200136
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate
SMILESCCOC(=O)C1(C)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H22O4/c1-4-20-16(19)17(3)10-6-9-14(17)21-15(18)13-8-5-7-12(2)11-13/h5,7-8,11,14H,4,6,9-10H2,1-3H3
InChIKeyWEUZKZCNLCGILK-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-2-(2-methylpropyl)cyclopentyl] 3-methylbenzoate
CID 91524771
1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
CID 90985813
(2-benzyl-2-ethylcyclopentyl) 3-methylbenzoate
CID 91052277
[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate
CID 69200542
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
cyclobutyl 3-methylbenzoate
CID 530470
oxan-2-yl 3-methylbenzoate
CID 139991124
(1-ethoxy-3-methylcyclohexyl)-(3-methylphenyl)methanone
CID 116749984
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
ethyl 2-(diethylamino)-1-(3-methylphenyl)cyclopentane-1-carboxylate
CID 175043420
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate?
The IUPAC name of (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate (CID 69200136) is (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate.
What is the SMILES notation for (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate?
The canonical SMILES for (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate is CCOC(=O)C1(C)CCCC1OC(=O)c1cccc(C)c1.
What is the InChIKey of (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate?
The InChIKey is WEUZKZCNLCGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-20-16(19)17(3)10-6-9-14(17)21-15(18)13-8-5-7-12(2)11-13/h5,7-8,11,14H,4,6,9-10H2,1-3H3.
What are the key properties of (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate?
(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate is sourced from PubChem (CID 69200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).