bis(2-methyl-3-propylphenyl)methanone

C21H26O — CID 172692899

IUPACbis(2-methyl-3-propylphenyl)methanone
SMILESCCCc1cccc(C(=O)c2cccc(CCC)c2C)c1C
InChIInChI=1S/C21H26O/c1-5-9-17-11-7-13-19(15(17)3)21(22)20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyBXPSUEHBIXJWKP-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.44
Rot. Bonds6

About bis(2-methyl-3-propylphenyl)methanone

bis(2-methyl-3-propylphenyl)methanone (PubChem CID 172692899) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is bis(2-methyl-3-propylphenyl)methanone.

Molecular Properties

Compound Namebis(2-methyl-3-propylphenyl)methanone
PubChem CID172692899
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Namebis(2-methyl-3-propylphenyl)methanone
SMILESCCCc1cccc(C(=O)c2cccc(CCC)c2C)c1C
InChIInChI=1S/C21H26O/c1-5-9-17-11-7-13-19(15(17)3)21(22)20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyBXPSUEHBIXJWKP-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-propylbenzamide
CID 66693156
(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
CID 21432886
sodium 3-butyl-2-methylbenzoate
CID 67715535
1-bromo-2-methyl-3-propylbenzene
CID 143344358
ethyl 2-amino-3-propylbenzoate
CID 60835647
(2,3-dipropylphenyl)-phenylmethanone
CID 23045952
barium(2+);bis(2-propylbenzoate)
CID 101299930
1-(2-bromo-3-propylphenyl)propan-1-one
CID 174502148
1,3-bis(2,3-dimethylphenyl)propan-1-one
CID 24726238
2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid
CID 90311440
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
2-ethyl-N-methyl-3-propylbenzamide
CID 175322097

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-3-propylphenyl)methanone?
The IUPAC name of bis(2-methyl-3-propylphenyl)methanone (CID 172692899) is bis(2-methyl-3-propylphenyl)methanone.
What is the SMILES notation for bis(2-methyl-3-propylphenyl)methanone?
The canonical SMILES for bis(2-methyl-3-propylphenyl)methanone is CCCc1cccc(C(=O)c2cccc(CCC)c2C)c1C.
What is the InChIKey of bis(2-methyl-3-propylphenyl)methanone?
The InChIKey is BXPSUEHBIXJWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-5-9-17-11-7-13-19(15(17)3)21(22)20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of bis(2-methyl-3-propylphenyl)methanone?
bis(2-methyl-3-propylphenyl)methanone has a molecular weight of 294.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-3-propylphenyl)methanone is sourced from PubChem (CID 172692899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).