butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane

C21H40O — CID 142121166

IUPACbutan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane
SMILESCC.CCC(C)=O.CCC(C)C.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C5H12.C4H8O.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-5(2)3;1-3-4(2)5;1-2/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyPSGBNJWZMANBFO-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.93
Rot. Bonds3

About butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane

butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane (PubChem CID 142121166) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane.

Molecular Properties

Compound Namebutan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane
PubChem CID142121166
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Namebutan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane
SMILESCC.CCC(C)=O.CCC(C)C.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C5H12.C4H8O.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-5(2)3;1-3-4(2)5;1-2/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyPSGBNJWZMANBFO-UHFFFAOYSA-N
XLogP6.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-butan-2-yloxybutane;4-ethyl-1,2-dimethylbenzene
CID 67682143
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
2,3-dimethylbut-2-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-ethylheptane;pentane
CID 143278928
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
4-(5-ethyl-2-methylphenyl)-4-(4-methylphenyl)butan-2-one
CID 91027117
1,2-dichloro-4-propan-2-ylbenzene;ethane;4-ethyl-1,2-dimethylbenzene
CID 167518054
butan-2-one;2-ethyl-4-(fluoromethyl)-1-methylbenzene
CID 143248151
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
CID 143683737
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane?
The IUPAC name of butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane (CID 142121166) is butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane.
What is the SMILES notation for butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane?
The canonical SMILES for butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane is CC.CCC(C)=O.CCC(C)C.CCc1ccc(C)c(C)c1.
What is the InChIKey of butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane?
The InChIKey is PSGBNJWZMANBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C5H12.C4H8O.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-5(2)3;1-3-4(2)5;1-2/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane?
butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane has a molecular weight of 308.55 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane is sourced from PubChem (CID 142121166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).