bis[2,3-bis(3-methylbutyl)phenyl]methanone

C33H50O — CID 159869020

IUPACbis[2,3-bis(3-methylbutyl)phenyl]methanone
SMILESCC(C)CCc1cccc(C(=O)c2cccc(CCC(C)C)c2CCC(C)C)c1CCC(C)C
InChIInChI=1S/C33H50O/c1-23(2)15-19-27-11-9-13-31(29(27)21-17-25(5)6)33(34)32-14-10-12-28(20-16-24(3)4)30(32)22-18-26(7)8/h9-14,23-26H,15-22H2,1-8H3
InChIKeyNSCDMGIXVVDWOO-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.27
Rot. Bonds14

About bis[2,3-bis(3-methylbutyl)phenyl]methanone

bis[2,3-bis(3-methylbutyl)phenyl]methanone (PubChem CID 159869020) has the molecular formula C33H50O and a molecular weight of 462.76 g/mol. Its IUPAC name is bis[2,3-bis(3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2,3-bis(3-methylbutyl)phenyl]methanone
PubChem CID159869020
Molecular FormulaC33H50O
Molecular Weight462.76 g/mol
Exact Mass462.39
IUPAC Namebis[2,3-bis(3-methylbutyl)phenyl]methanone
SMILESCC(C)CCc1cccc(C(=O)c2cccc(CCC(C)C)c2CCC(C)C)c1CCC(C)C
InChIInChI=1S/C33H50O/c1-23(2)15-19-27-11-9-13-31(29(27)21-17-25(5)6)33(34)32-14-10-12-28(20-16-24(3)4)30(32)22-18-26(7)8/h9-14,23-26H,15-22H2,1-8H3
InChIKeyNSCDMGIXVVDWOO-UHFFFAOYSA-N
XLogP9.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066
(2,3-dipropylphenyl)-phenylmethanone
CID 23045952
2-methyl-6-(3-methylbutyl)aniline
CID 105437241
1,3-dimethyl-2-(3-methylbutyl)benzene
CID 59833052
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
2-(5-methylhexyl)benzoic acid
CID 122392323
3-(11-methyldodecyl)phthalic acid
CID 69475876
3-(5-methylhexyl)phthalate
CID 57355873
3-(3-hydroxybutyl)phthalic acid
CID 172943535
2-(6-methylheptyl)benzoic acid
CID 23133407
1-[2-(2-aminoethyl)phenyl]-4-methylpentan-1-one
CID 116577339

Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(3-methylbutyl)phenyl]methanone?
The IUPAC name of bis[2,3-bis(3-methylbutyl)phenyl]methanone (CID 159869020) is bis[2,3-bis(3-methylbutyl)phenyl]methanone.
What is the SMILES notation for bis[2,3-bis(3-methylbutyl)phenyl]methanone?
The canonical SMILES for bis[2,3-bis(3-methylbutyl)phenyl]methanone is CC(C)CCc1cccc(C(=O)c2cccc(CCC(C)C)c2CCC(C)C)c1CCC(C)C.
What is the InChIKey of bis[2,3-bis(3-methylbutyl)phenyl]methanone?
The InChIKey is NSCDMGIXVVDWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O/c1-23(2)15-19-27-11-9-13-31(29(27)21-17-25(5)6)33(34)32-14-10-12-28(20-16-24(3)4)30(32)22-18-26(7)8/h9-14,23-26H,15-22H2,1-8H3.
What are the key properties of bis[2,3-bis(3-methylbutyl)phenyl]methanone?
bis[2,3-bis(3-methylbutyl)phenyl]methanone has a molecular weight of 462.76 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-bis(3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 159869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).