butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene

C24H42O — CID 143336788

IUPACbutan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene
SMILESCC(C)=C(C)c1ccccc1C.CCC(C)=O.CCCCCC(C)C
InChIInChI=1S/C12H16.C8H18.C4H8O/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-4-5-6-7-8(2)3;1-3-4(2)5/h5-8H,1-4H3;8H,4-7H2,1-3H3;3H2,1-2H3
InChIKeyJGZMGTKSDCNYAR-UHFFFAOYSA-N
MW346.60 g/mol
LogP8.02
Rot. Bonds6

About butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene

butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene (PubChem CID 143336788) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene.

Molecular Properties

Compound Namebutan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene
PubChem CID143336788
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Namebutan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene
SMILESCC(C)=C(C)c1ccccc1C.CCC(C)=O.CCCCCC(C)C
InChIInChI=1S/C12H16.C8H18.C4H8O/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-4-5-6-7-8(2)3;1-3-4(2)5/h5-8H,1-4H3;8H,4-7H2,1-3H3;3H2,1-2H3
InChIKeyJGZMGTKSDCNYAR-UHFFFAOYSA-N
XLogP8.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-1-(2-methylphenyl)butane-1,3-dione
CID 69380957
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538
N-heptadecan-9-yl-2-methylbenzamide
CID 3929540
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-(3-decoxybut-2-en-2-yl)-2-methylbenzene
CID 150754471
tetradecan-5-yl 2-methylbenzoate
CID 531583
1-methyl-2-(2-methylhept-2-en-3-yl)benzene
CID 142356923
2-methylnonadecane;propan-2-one
CID 141405407
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene?
The IUPAC name of butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene (CID 143336788) is butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene.
What is the SMILES notation for butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene?
The canonical SMILES for butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene is CC(C)=C(C)c1ccccc1C.CCC(C)=O.CCCCCC(C)C.
What is the InChIKey of butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene?
The InChIKey is JGZMGTKSDCNYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C8H18.C4H8O/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-4-5-6-7-8(2)3;1-3-4(2)5/h5-8H,1-4H3;8H,4-7H2,1-3H3;3H2,1-2H3.
What are the key properties of butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene?
butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene has a molecular weight of 346.60 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene is sourced from PubChem (CID 143336788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).