(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate

C18H22O4 — CID 10891989

IUPAC(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate
SMILESCCC(C(=O)CC(=O)OC1CCC(=O)CC1)c1ccccc1
InChIInChI=1S/C18H22O4/c1-2-16(13-6-4-3-5-7-13)17(20)12-18(21)22-15-10-8-14(19)9-11-15/h3-7,15-16H,2,8-12H2,1H3
InChIKeyRAONAUPLVNHZGS-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.19
Rot. Bonds6

About (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate

(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate (PubChem CID 10891989) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate.

Molecular Properties

Compound Name(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate
PubChem CID10891989
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate
SMILESCCC(C(=O)CC(=O)OC1CCC(=O)CC1)c1ccccc1
InChIInChI=1S/C18H22O4/c1-2-16(13-6-4-3-5-7-13)17(20)12-18(21)22-15-10-8-14(19)9-11-15/h3-7,15-16H,2,8-12H2,1H3
InChIKeyRAONAUPLVNHZGS-UHFFFAOYSA-N
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-methylidene-3-phenyloctan-4-one
CID 115781087
N-(4-aminocyclohexyl)-2-phenylbutanamide
CID 43653055
N-cycloheptyl-2-phenylbutanamide
CID 2890971
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
CID 86087794
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
amino 2-phenylbutanoate
CID 21430295
1-(4-cyclopropyloxyphenyl)-2-phenylbutan-1-one
CID 115812788
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
CID 161187729
aminomethyl 2-phenylbutanoate
CID 175260963
3-phenyltetradecan-4-one
CID 114968845
2-phenyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119389366
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145

Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate?
The IUPAC name of (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate (CID 10891989) is (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate.
What is the SMILES notation for (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate?
The canonical SMILES for (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate is CCC(C(=O)CC(=O)OC1CCC(=O)CC1)c1ccccc1.
What is the InChIKey of (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate?
The InChIKey is RAONAUPLVNHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-2-16(13-6-4-3-5-7-13)17(20)12-18(21)22-15-10-8-14(19)9-11-15/h3-7,15-16H,2,8-12H2,1H3.
What are the key properties of (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate?
(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate has a molecular weight of 302.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl) 3-oxo-4-phenylhexanoate is sourced from PubChem (CID 10891989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).