2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate

C16H20O3 — CID 143414183

IUPAC2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate
SMILESC=C1C(O)CCCC1CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O3/c1-12-13(8-5-9-15(12)17)10-11-19-16(18)14-6-3-2-4-7-14/h2-4,6-7,13,15,17H,1,5,8-11H2
InChIKeyLKAYXIVOLCDQJV-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate

2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate (PubChem CID 143414183) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate
PubChem CID143414183
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate
SMILESC=C1C(O)CCCC1CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O3/c1-12-13(8-5-9-15(12)17)10-11-19-16(18)14-6-3-2-4-7-14/h2-4,6-7,13,15,17H,1,5,8-11H2
InChIKeyLKAYXIVOLCDQJV-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.95
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

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CID 123815530
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2-cyclobutylethyl 4-sulfanylbenzoate
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piperidin-3-ylmethyl benzoate
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[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 135048472
[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 15405120
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(1-propylpiperidin-2-yl)ethyl benzoate
CID 3060654

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate?
The IUPAC name of 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate (CID 143414183) is 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate.
What is the SMILES notation for 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate?
The canonical SMILES for 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate is C=C1C(O)CCCC1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate?
The InChIKey is LKAYXIVOLCDQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12-13(8-5-9-15(12)17)10-11-19-16(18)14-6-3-2-4-7-14/h2-4,6-7,13,15,17H,1,5,8-11H2.
What are the key properties of 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate?
2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate has a molecular weight of 260.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate is sourced from PubChem (CID 143414183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).