[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate

C17H22O3 — CID 175119773

IUPAC[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate
SMILESCC1(C)C=CCC1(C)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-16(2)10-7-11-17(16,3)14(18)12-20-15(19)13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3/t14-,17?/m1/s1
InChIKeyUUKWTXORTZJBSP-XPCCGILXSA-N
MW274.36 g/mol
LogP3.20
Rot. Bonds4

About [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate

[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate (PubChem CID 175119773) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate
PubChem CID175119773
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate
SMILESCC1(C)C=CCC1(C)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-16(2)10-7-11-17(16,3)14(18)12-20-15(19)13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3/t14-,17?/m1/s1
InChIKeyUUKWTXORTZJBSP-XPCCGILXSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate?
The IUPAC name of [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate (CID 175119773) is [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate?
The canonical SMILES for [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate is CC1(C)C=CCC1(C)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate?
The InChIKey is UUKWTXORTZJBSP-XPCCGILXSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)10-7-11-17(16,3)14(18)12-20-15(19)13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3/t14-,17?/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate?
[(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] benzoate is sourced from PubChem (CID 175119773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).