1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one

C53H78O3 — CID 165110065

IUPAC1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one
SMILESC.CC(=O)CCCCC(C)C.CC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccc(CC(=O)Cc2ccccc2)cc1.CCc1ccc(CC(C)C)cc1
InChIInChI=1S/C19H22O.C12H16O.C12H18.C9H18O.CH4/c1-15(2)12-17-8-10-18(11-9-17)14-19(20)13-16-6-4-3-5-7-16;1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-4-5-7-9(3)10;/h3-11,15H,12-14H2,1-2H3;4-7,9H,8H2,1-3H3;5-8,10H,4,9H2,1-3H3;8H,4-7H2,1-3H3;1H4
InChIKeyZUJNHNKXQDURDT-UHFFFAOYSA-N
MW763.20 g/mol
LogP14.20
Rot. Bonds17

About 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one

1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one (PubChem CID 165110065) has the molecular formula C53H78O3 and a molecular weight of 763.20 g/mol. Its IUPAC name is 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one
PubChem CID165110065
Molecular FormulaC53H78O3
Molecular Weight763.20 g/mol
Exact Mass762.60
IUPAC Name1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one
SMILESC.CC(=O)CCCCC(C)C.CC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccc(CC(=O)Cc2ccccc2)cc1.CCc1ccc(CC(C)C)cc1
InChIInChI=1S/C19H22O.C12H16O.C12H18.C9H18O.CH4/c1-15(2)12-17-8-10-18(11-9-17)14-19(20)13-16-6-4-3-5-7-16;1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-4-5-7-9(3)10;/h3-11,15H,12-14H2,1-2H3;4-7,9H,8H2,1-3H3;5-8,10H,4,9H2,1-3H3;8H,4-7H2,1-3H3;1H4
InChIKeyZUJNHNKXQDURDT-UHFFFAOYSA-N
XLogP14.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.20
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
1-phenyldecane-2,9-dione
CID 146832793
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 78846651
1-phenylhexane-2,5-dione
CID 10035428
4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
18-methylnonadecan-2-one
CID 90921447
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one?
The IUPAC name of 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one (CID 165110065) is 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one?
The canonical SMILES for 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one is C.CC(=O)CCCCC(C)C.CC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccc(CC(=O)Cc2ccccc2)cc1.CCc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one?
The InChIKey is ZUJNHNKXQDURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O.C12H16O.C12H18.C9H18O.CH4/c1-15(2)12-17-8-10-18(11-9-17)14-19(20)13-16-6-4-3-5-7-16;1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-4-5-7-9(3)10;/h3-11,15H,12-14H2,1-2H3;4-7,9H,8H2,1-3H3;5-8,10H,4,9H2,1-3H3;8H,4-7H2,1-3H3;1H4.
What are the key properties of 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one?
1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one has a molecular weight of 763.20 g/mol, XLogP of 14.20, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one is sourced from PubChem (CID 165110065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).