(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate

C20H38O2 — CID 144994542

IUPAC(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate
SMILESCCC(CC(C)(C)C)C(=O)OC1(C(C)(C)C)CC(C)CC1C
InChIInChI=1S/C20H38O2/c1-10-16(13-18(4,5)6)17(21)22-20(19(7,8)9)12-14(2)11-15(20)3/h14-16H,10-13H2,1-9H3
InChIKeyDSRQUHLVXVKJKN-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.84
Rot. Bonds4

About (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate

(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate (PubChem CID 144994542) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate
PubChem CID144994542
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate
SMILESCCC(CC(C)(C)C)C(=O)OC1(C(C)(C)C)CC(C)CC1C
InChIInChI=1S/C20H38O2/c1-10-16(13-18(4,5)6)17(21)22-20(19(7,8)9)12-14(2)11-15(20)3/h14-16H,10-13H2,1-9H3
InChIKeyDSRQUHLVXVKJKN-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate?
The IUPAC name of (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate (CID 144994542) is (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate.
What is the SMILES notation for (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate?
The canonical SMILES for (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate is CCC(CC(C)(C)C)C(=O)OC1(C(C)(C)C)CC(C)CC1C.
What is the InChIKey of (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate?
The InChIKey is DSRQUHLVXVKJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-10-16(13-18(4,5)6)17(21)22-20(19(7,8)9)12-14(2)11-15(20)3/h14-16H,10-13H2,1-9H3.
What are the key properties of (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate?
(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate has a molecular weight of 310.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate is sourced from PubChem (CID 144994542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).