[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate

C19H26O4 — CID 69201228

IUPAC[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
SMILESCCOC(=O)C1(CC(C)C)CCCC1OC(=O)c1ccccc1
InChIInChI=1S/C19H26O4/c1-4-22-18(21)19(13-14(2)3)12-8-11-16(19)23-17(20)15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3
InChIKeyHXIMJRKOHVHVQO-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.99
Rot. Bonds6

About [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate

[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate (PubChem CID 69201228) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate.

Molecular Properties

Compound Name[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
PubChem CID69201228
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
SMILESCCOC(=O)C1(CC(C)C)CCCC1OC(=O)c1ccccc1
InChIInChI=1S/C19H26O4/c1-4-22-18(21)19(13-14(2)3)12-8-11-16(19)23-17(20)15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3
InChIKeyHXIMJRKOHVHVQO-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate?
The IUPAC name of [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate (CID 69201228) is [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate.
What is the SMILES notation for [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate?
The canonical SMILES for [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate is CCOC(=O)C1(CC(C)C)CCCC1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate?
The InChIKey is HXIMJRKOHVHVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-22-18(21)19(13-14(2)3)12-8-11-16(19)23-17(20)15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3.
What are the key properties of [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate?
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate has a molecular weight of 318.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate is sourced from PubChem (CID 69201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).