1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one

C19H28O2 — CID 43793710

IUPAC1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
SMILESCC1CC(OCCCC(=O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H28O2/c1-15-12-17(14-19(2,3)13-15)21-11-7-10-18(20)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyZGNABFDERVXJHS-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.88
Rot. Bonds6

About 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one

1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one (PubChem CID 43793710) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one.

Molecular Properties

Compound Name1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
PubChem CID43793710
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
SMILESCC1CC(OCCCC(=O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H28O2/c1-15-12-17(14-19(2,3)13-15)21-11-7-10-18(20)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyZGNABFDERVXJHS-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(oxetan-3-yloxy)-1-phenylbutan-1-one
CID 102607070
3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
CID 43165211
1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
CID 43793788
2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
CID 114266560
2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 104825404
1-(5-methylthiophen-2-yl)-2-(3,3,5-trimethylcyclohexyl)oxyethanone
CID 43800262
1,15-diphenylpentadecane-1,15-dione
CID 159981687
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
3-(3-methoxycyclopentyl)oxy-1-phenylpropan-1-one
CID 54482075
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one?
The IUPAC name of 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one (CID 43793710) is 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one.
What is the SMILES notation for 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one?
The canonical SMILES for 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one is CC1CC(OCCCC(=O)c2ccccc2)CC(C)(C)C1.
What is the InChIKey of 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one?
The InChIKey is ZGNABFDERVXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-15-12-17(14-19(2,3)13-15)21-11-7-10-18(20)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3.
What are the key properties of 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one?
1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one is sourced from PubChem (CID 43793710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).