3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol

C18H32O2 — CID 143994165

IUPAC3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol
SMILESCC.CC(=O)C(C)(C)c1ccc(C)cc1C.CCCO
InChIInChI=1S/C13H18O.C3H8O.C2H6/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14;1-2-3-4;1-2/h6-8H,1-5H3;4H,2-3H2,1H3;1-2H3
InChIKeyRSMNWGYKSSLAAX-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.58
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol

3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol (PubChem CID 143994165) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol
PubChem CID143994165
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol
SMILESCC.CC(=O)C(C)(C)c1ccc(C)cc1C.CCCO
InChIInChI=1S/C13H18O.C3H8O.C2H6/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14;1-2-3-4;1-2/h6-8H,1-5H3;4H,2-3H2,1H3;1-2H3
InChIKeyRSMNWGYKSSLAAX-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol?
The IUPAC name of 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol (CID 143994165) is 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol?
The canonical SMILES for 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol is CC.CC(=O)C(C)(C)c1ccc(C)cc1C.CCCO.
What is the InChIKey of 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol?
The InChIKey is RSMNWGYKSSLAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C3H8O.C2H6/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14;1-2-3-4;1-2/h6-8H,1-5H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol?
3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol has a molecular weight of 280.45 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol is sourced from PubChem (CID 143994165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).