1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate

C18H30O2 — CID 159813923

IUPAC1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate
SMILESCC(=O)OCC(C)C.Cc1ccccc1C(C)C(C)C
InChIInChI=1S/C12H18.C6H12O2/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-5(2)4-8-6(3)7/h5-9,11H,1-4H3;5H,4H2,1-3H3
InChIKeyNLJKXISPQOJWFD-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.96
Rot. Bonds4

About 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate

1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate (PubChem CID 159813923) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate.

Molecular Properties

Compound Name1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate
PubChem CID159813923
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate
SMILESCC(=O)OCC(C)C.Cc1ccccc1C(C)C(C)C
InChIInChI=1S/C12H18.C6H12O2/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-5(2)4-8-6(3)7/h5-9,11H,1-4H3;5H,4H2,1-3H3
InChIKeyNLJKXISPQOJWFD-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl acetate;toluene
CID 19602176
2-methylpropyl acetate;hydrate
CID 86585368
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204
3-methyl-4-(2-methylphenyl)pentanamide
CID 175805571
[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473149
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
dichloromethane;2-methylpropyl acetate
CID 174845885
1-[bis(2-methylpropoxy)methyl]-2-methylbenzene
CID 22034846
N-[3-(2-methylphenyl)butan-2-yl]acetamide
CID 20708272
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate?
The IUPAC name of 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate (CID 159813923) is 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate.
What is the SMILES notation for 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate?
The canonical SMILES for 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate is CC(=O)OCC(C)C.Cc1ccccc1C(C)C(C)C.
What is the InChIKey of 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate?
The InChIKey is NLJKXISPQOJWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C6H12O2/c1-9(2)11(4)12-8-6-5-7-10(12)3;1-5(2)4-8-6(3)7/h5-9,11H,1-4H3;5H,4H2,1-3H3.
What are the key properties of 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate?
1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate has a molecular weight of 278.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate is sourced from PubChem (CID 159813923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).