1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane

C38H57NO3 — CID 168997879

IUPAC1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
SMILESCCC.CCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C2(C(C)=O)CCC2)cc1
InChIInChI=1S/C19H27NO.C16H22O2.C3H8/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-3-4-12-18-15-8-6-14(7-9-15)16(13(2)17)10-5-11-16;1-3-2/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,3-5,10-12H2,1-2H3;3H2,1-2H3
InChIKeyCLCBSAPDQYOAPG-UHFFFAOYSA-N
MW575.88 g/mol
LogP10.37
Rot. Bonds14

About 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane

1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane (PubChem CID 168997879) has the molecular formula C38H57NO3 and a molecular weight of 575.88 g/mol. Its IUPAC name is 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane.

Molecular Properties

Compound Name1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
PubChem CID168997879
Molecular FormulaC38H57NO3
Molecular Weight575.88 g/mol
Exact Mass575.43
IUPAC Name1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
SMILESCCC.CCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C2(C(C)=O)CCC2)cc1
InChIInChI=1S/C19H27NO.C16H22O2.C3H8/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-3-4-12-18-15-8-6-14(7-9-15)16(13(2)17)10-5-11-16;1-3-2/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,3-5,10-12H2,1-2H3;3H2,1-2H3
InChIKeyCLCBSAPDQYOAPG-UHFFFAOYSA-N
XLogP10.37
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane with MolForge

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Related Compounds

4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168996806
2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168998342
butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
CID 134365512
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668241
4-decoxybenzonitrile
CID 19021371
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
N-(4-butoxy-3,5-dimethylphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669904
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane?
The IUPAC name of 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane (CID 168997879) is 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane.
What is the SMILES notation for 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane?
The canonical SMILES for 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane is CCC.CCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C2(C(C)=O)CCC2)cc1.
What is the InChIKey of 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane?
The InChIKey is CLCBSAPDQYOAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C16H22O2.C3H8/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-3-4-12-18-15-8-6-14(7-9-15)16(13(2)17)10-5-11-16;1-3-2/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,3-5,10-12H2,1-2H3;3H2,1-2H3.
What are the key properties of 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane?
1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane has a molecular weight of 575.88 g/mol, XLogP of 10.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane is sourced from PubChem (CID 168997879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).