(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate

C20H30O3 — CID 145144219

IUPAC(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(CCC2CCCC2)OC)cc1
InChIInChI=1S/C20H30O3/c1-4-15(2)17-10-12-18(13-11-17)20(21)23-19(22-3)14-9-16-7-5-6-8-16/h10-13,15-16,19H,4-9,14H2,1-3H3
InChIKeyDWZSAVSFZAOJJM-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.30
Rot. Bonds8

About (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate

(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate (PubChem CID 145144219) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate
PubChem CID145144219
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(CCC2CCCC2)OC)cc1
InChIInChI=1S/C20H30O3/c1-4-15(2)17-10-12-18(13-11-17)20(21)23-19(22-3)14-9-16-7-5-6-8-16/h10-13,15-16,19H,4-9,14H2,1-3H3
InChIKeyDWZSAVSFZAOJJM-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate?
The IUPAC name of (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate (CID 145144219) is (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate.
What is the SMILES notation for (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate?
The canonical SMILES for (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OC(CCC2CCCC2)OC)cc1.
What is the InChIKey of (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate?
The InChIKey is DWZSAVSFZAOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-15(2)17-10-12-18(13-11-17)20(21)23-19(22-3)14-9-16-7-5-6-8-16/h10-13,15-16,19H,4-9,14H2,1-3H3.
What are the key properties of (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate?
(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate has a molecular weight of 318.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate is sourced from PubChem (CID 145144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).