2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one

C27H52O — CID 165027670

IUPAC2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(C)C(C)C.CCC(C)C(C)C.CCc1ccccc1
InChIInChI=1S/C8H10.C7H16.C6H12O.C6H14/c1-2-8-6-4-3-5-7-8;1-5-7(4)6(2)3;1-5(2)4-6(3)7;1-5(2)6(3)4/h3-7H,2H2,1H3;6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,1-4H3
InChIKeyMDLSGRBZQQFNGL-UHFFFAOYSA-N
MW392.71 g/mol
LogP8.86
Rot. Bonds6

About 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one

2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one (PubChem CID 165027670) has the molecular formula C27H52O and a molecular weight of 392.71 g/mol. Its IUPAC name is 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one.

Molecular Properties

Compound Name2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one
PubChem CID165027670
Molecular FormulaC27H52O
Molecular Weight392.71 g/mol
Exact Mass392.40
IUPAC Name2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(C)C(C)C.CCC(C)C(C)C.CCc1ccccc1
InChIInChI=1S/C8H10.C7H16.C6H12O.C6H14/c1-2-8-6-4-3-5-7-8;1-5-7(4)6(2)3;1-5(2)4-6(3)7;1-5(2)6(3)4/h3-7H,2H2,1H3;6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,1-4H3
InChIKeyMDLSGRBZQQFNGL-UHFFFAOYSA-N
XLogP8.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
butane-2,3-dione;ethylbenzene
CID 174875574
acetic acid;ethane;ethylbenzene;methane
CID 159768897
ethanol;4-methylpentan-2-one;propan-2-ol;toluene
CID 158726124
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
benzyl 3,4-dimethylhexanoate
CID 123356915
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-methylpentan-2-one;propane
CID 22138072
ethylcyclodecapentaene
CID 90861705
4-(4-ethylphenoxy)pentan-2-one
CID 64698154
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667
ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
CID 159421553

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one?
The IUPAC name of 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one (CID 165027670) is 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one.
What is the SMILES notation for 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one?
The canonical SMILES for 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one is CC(=O)CC(C)C.CC(C)C(C)C.CCC(C)C(C)C.CCc1ccccc1.
What is the InChIKey of 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one?
The InChIKey is MDLSGRBZQQFNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H16.C6H12O.C6H14/c1-2-8-6-4-3-5-7-8;1-5-7(4)6(2)3;1-5(2)4-6(3)7;1-5(2)6(3)4/h3-7H,2H2,1H3;6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,1-4H3.
What are the key properties of 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one?
2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one has a molecular weight of 392.71 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one is sourced from PubChem (CID 165027670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).