hexan-2-one;1-methyl-2-propylbenzene

C16H26O — CID 144659527

IUPAChexan-2-one;1-methyl-2-propylbenzene
SMILESCCCCC(C)=O.CCCc1ccccc1C
InChIInChI=1S/C10H14.C6H12O/c1-3-6-10-8-5-4-7-9(10)2;1-3-4-5-6(2)7/h4-5,7-8H,3,6H2,1-2H3;3-5H2,1-2H3
InChIKeyCQAFYCSWLZJEIV-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.71
Rot. Bonds5

About hexan-2-one;1-methyl-2-propylbenzene

hexan-2-one;1-methyl-2-propylbenzene (PubChem CID 144659527) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is hexan-2-one;1-methyl-2-propylbenzene.

Molecular Properties

Compound Namehexan-2-one;1-methyl-2-propylbenzene
PubChem CID144659527
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Namehexan-2-one;1-methyl-2-propylbenzene
SMILESCCCCC(C)=O.CCCc1ccccc1C
InChIInChI=1S/C10H14.C6H12O/c1-3-6-10-8-5-4-7-9(10)2;1-3-4-5-6(2)7/h4-5,7-8H,3,6H2,1-2H3;3-5H2,1-2H3
InChIKeyCQAFYCSWLZJEIV-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
butan-2-one;1-ethyl-2-propylbenzene;pentan-2-one
CID 143890723
1-(2-methylphenyl)heptan-2-one
CID 61055450
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
methoxymethanol;1-methyl-2-propylbenzene
CID 145362481
4-(2-methylphenyl)butanamide
CID 22103596
(Z)-N,7-dimethyl-11-(2-methylphenyl)undec-6-en-5-imine
CID 145299288
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
1-butyl-2-methylbenzene;pentanal
CID 175490673

Frequently Asked Questions

What is the IUPAC name of hexan-2-one;1-methyl-2-propylbenzene?
The IUPAC name of hexan-2-one;1-methyl-2-propylbenzene (CID 144659527) is hexan-2-one;1-methyl-2-propylbenzene.
What is the SMILES notation for hexan-2-one;1-methyl-2-propylbenzene?
The canonical SMILES for hexan-2-one;1-methyl-2-propylbenzene is CCCCC(C)=O.CCCc1ccccc1C.
What is the InChIKey of hexan-2-one;1-methyl-2-propylbenzene?
The InChIKey is CQAFYCSWLZJEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H12O/c1-3-6-10-8-5-4-7-9(10)2;1-3-4-5-6(2)7/h4-5,7-8H,3,6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of hexan-2-one;1-methyl-2-propylbenzene?
hexan-2-one;1-methyl-2-propylbenzene has a molecular weight of 234.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-one;1-methyl-2-propylbenzene is sourced from PubChem (CID 144659527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).