(2-phenylcyclohexyl) 2-oxoacetate

C14H16O3 — CID 13498606

IUPAC(2-phenylcyclohexyl) 2-oxoacetate
SMILESO=CC(=O)OC1CCCCC1c1ccccc1
InChIInChI=1S/C14H16O3/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2
InChIKeyHMVRIQKKPOPFET-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.45
Rot. Bonds3

About (2-phenylcyclohexyl) 2-oxoacetate

(2-phenylcyclohexyl) 2-oxoacetate (PubChem CID 13498606) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2-phenylcyclohexyl) 2-oxoacetate.

Molecular Properties

Compound Name(2-phenylcyclohexyl) 2-oxoacetate
PubChem CID13498606
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2-phenylcyclohexyl) 2-oxoacetate
SMILESO=CC(=O)OC1CCCCC1c1ccccc1
InChIInChI=1S/C14H16O3/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2
InChIKeyHMVRIQKKPOPFET-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
(2-phenylcyclohexyl) formate
CID 87286934
bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
CID 11028311
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
CID 10689342
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633

Frequently Asked Questions

What is the IUPAC name of (2-phenylcyclohexyl) 2-oxoacetate?
The IUPAC name of (2-phenylcyclohexyl) 2-oxoacetate (CID 13498606) is (2-phenylcyclohexyl) 2-oxoacetate.
What is the SMILES notation for (2-phenylcyclohexyl) 2-oxoacetate?
The canonical SMILES for (2-phenylcyclohexyl) 2-oxoacetate is O=CC(=O)OC1CCCCC1c1ccccc1.
What is the InChIKey of (2-phenylcyclohexyl) 2-oxoacetate?
The InChIKey is HMVRIQKKPOPFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2.
What are the key properties of (2-phenylcyclohexyl) 2-oxoacetate?
(2-phenylcyclohexyl) 2-oxoacetate has a molecular weight of 232.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylcyclohexyl) 2-oxoacetate is sourced from PubChem (CID 13498606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).