2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane

C25H40O3 — CID 162078681

IUPAC2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane
SMILESCC(C)(C)C(=O)c1ccco1.CC(C)(C)Cc1ccccc1.COC(C)(C)C
InChIInChI=1S/C11H16.C9H12O2.C5H12O/c1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)8(10)7-5-4-6-11-7;1-5(2,3)6-4/h4-8H,9H2,1-3H3;4-6H,1-3H3;1-4H3
InChIKeyZCAWBSFNOUITMD-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.21
Rot. Bonds2

About 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane

2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane (PubChem CID 162078681) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane
PubChem CID162078681
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane
SMILESCC(C)(C)C(=O)c1ccco1.CC(C)(C)Cc1ccccc1.COC(C)(C)C
InChIInChI=1S/C11H16.C9H12O2.C5H12O/c1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)8(10)7-5-4-6-11-7;1-5(2,3)6-4/h4-8H,9H2,1-3H3;4-6H,1-3H3;1-4H3
InChIKeyZCAWBSFNOUITMD-UHFFFAOYSA-N
XLogP7.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
2,2-dimethylpropylbenzene;methanol
CID 157125736
(2R)-2-benzyl-1-(furan-2-yl)-3,4,5-trihydroxy-2-methylperoxypentan-1-one
CID 174566451
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
furan-2-carboxylic acid;methanol
CID 70611195
N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 95982933
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
furan-2-carboxylic acid;methanamine
CID 82372767
furan-2-carboxylic acid;gold
CID 174701575

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane?
The IUPAC name of 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane (CID 162078681) is 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane.
What is the SMILES notation for 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane?
The canonical SMILES for 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane is CC(C)(C)C(=O)c1ccco1.CC(C)(C)Cc1ccccc1.COC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane?
The InChIKey is ZCAWBSFNOUITMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C9H12O2.C5H12O/c1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)8(10)7-5-4-6-11-7;1-5(2,3)6-4/h4-8H,9H2,1-3H3;4-6H,1-3H3;1-4H3.
What are the key properties of 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane?
2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane has a molecular weight of 388.59 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane is sourced from PubChem (CID 162078681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).