[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate

C17H22O3 — CID 135041313

IUPAC[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
SMILESCC1=C(CC(O)COC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(18)12-20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3
InChIKeyJWNNFBTZKOYYFL-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.48
Rot. Bonds5

About [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate

[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate (PubChem CID 135041313) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
PubChem CID135041313
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
SMILESCC1=C(CC(O)COC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(18)12-20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3
InChIKeyJWNNFBTZKOYYFL-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate
CID 135041276
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(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-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate?
The IUPAC name of [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate (CID 135041313) is [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate?
The canonical SMILES for [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate is CC1=C(CC(O)COC(=O)c2ccccc2)CCCC1.
What is the InChIKey of [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate?
The InChIKey is JWNNFBTZKOYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(18)12-20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3.
What are the key properties of [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate?
[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate is sourced from PubChem (CID 135041313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).