ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate

C14H26O3 — CID 80699832

IUPACethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCC(C)(C)C1
InChIInChI=1S/C14H26O3/c1-6-17-12(15)11(10(2)3)14(16)8-7-13(4,5)9-14/h10-11,16H,6-9H2,1-5H3
InChIKeyUKMMKDUTVQSPHZ-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate

ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate (PubChem CID 80699832) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
PubChem CID80699832
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCC(C)(C)C1
InChIInChI=1S/C14H26O3/c1-6-17-12(15)11(10(2)3)14(16)8-7-13(4,5)9-14/h10-11,16H,6-9H2,1-5H3
InChIKeyUKMMKDUTVQSPHZ-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate 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 ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate (CID 80699832) is ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate is CCOC(=O)C(C(C)C)C1(O)CCC(C)(C)C1.
What is the InChIKey of ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate?
The InChIKey is UKMMKDUTVQSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-17-12(15)11(10(2)3)14(16)8-7-13(4,5)9-14/h10-11,16H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate?
ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate has a molecular weight of 242.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate is sourced from PubChem (CID 80699832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).