[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate

C23H34O4 — CID 69200542

IUPAC[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate
SMILESCCCCCC1(C(=O)OCC(C)C)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H34O4/c1-5-6-7-13-23(22(25)26-16-17(2)3)14-9-12-20(23)27-21(24)19-11-8-10-18(4)15-19/h8,10-11,15,17,20H,5-7,9,12-14,16H2,1-4H3
InChIKeyWNXAYJNQRAVCLK-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.47
Rot. Bonds9

About [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate

[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate (PubChem CID 69200542) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate
PubChem CID69200542
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate
SMILESCCCCCC1(C(=O)OCC(C)C)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H34O4/c1-5-6-7-13-23(22(25)26-16-17(2)3)14-9-12-20(23)27-21(24)19-11-8-10-18(4)15-19/h8,10-11,15,17,20H,5-7,9,12-14,16H2,1-4H3
InChIKeyWNXAYJNQRAVCLK-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
CID 90985813
[2-methyl-2-(2-methylpropyl)cyclopentyl] 3-methylbenzoate
CID 91524771
(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate
CID 69200136
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
CID 141100848
(2-benzyl-2-ethylcyclopentyl) 3-methylbenzoate
CID 91052277
ethyl 1-hexyl-2-methoxycyclopentane-1-carboxylate
CID 141101003
[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate
CID 158652345
[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
heptadecyl 3-methylbenzoate
CID 530478
cyclobutyl 3-methylbenzoate
CID 530470
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate?
The IUPAC name of [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate (CID 69200542) is [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate.
What is the SMILES notation for [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate?
The canonical SMILES for [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate is CCCCCC1(C(=O)OCC(C)C)CCCC1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate?
The InChIKey is WNXAYJNQRAVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-5-6-7-13-23(22(25)26-16-17(2)3)14-9-12-20(23)27-21(24)19-11-8-10-18(4)15-19/h8,10-11,15,17,20H,5-7,9,12-14,16H2,1-4H3.
What are the key properties of [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate?
[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate has a molecular weight of 374.52 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate is sourced from PubChem (CID 69200542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).