(1-methoxy-3-methylbutan-2-yl)benzene

C12H18O — CID 20593836

IUPAC(1-methoxy-3-methylbutan-2-yl)benzene
SMILESCOCC(c1ccccc1)C(C)C
InChIInChI=1S/C12H18O/c1-10(2)12(9-13-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyPOHZCSYWNOWHOK-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.07
Rot. Bonds4

About (1-methoxy-3-methylbutan-2-yl)benzene

(1-methoxy-3-methylbutan-2-yl)benzene (PubChem CID 20593836) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1-methoxy-3-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name(1-methoxy-3-methylbutan-2-yl)benzene
PubChem CID20593836
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1-methoxy-3-methylbutan-2-yl)benzene
SMILESCOCC(c1ccccc1)C(C)C
InChIInChI=1S/C12H18O/c1-10(2)12(9-13-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyPOHZCSYWNOWHOK-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
CID 118371685
1-methoxy-2-phenylpentan-3-amine
CID 103466357
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
(1,6-dimethoxy-4-phenylhexan-3-yl)benzene
CID 12709498
[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
CID 167001988
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
4-methoxy-3-methyl-2-phenyl-N-propan-2-ylbutan-1-amine
CID 113473075
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
benzene;2-methoxy-1-phenylethanol
CID 174622919
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
[3-methoxy-2-(methoxymethyl)-1-phenylpropyl]benzene
CID 22140522

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methylbutan-2-yl)benzene?
The IUPAC name of (1-methoxy-3-methylbutan-2-yl)benzene (CID 20593836) is (1-methoxy-3-methylbutan-2-yl)benzene.
What is the SMILES notation for (1-methoxy-3-methylbutan-2-yl)benzene?
The canonical SMILES for (1-methoxy-3-methylbutan-2-yl)benzene is COCC(c1ccccc1)C(C)C.
What is the InChIKey of (1-methoxy-3-methylbutan-2-yl)benzene?
The InChIKey is POHZCSYWNOWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-10(2)12(9-13-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3.
What are the key properties of (1-methoxy-3-methylbutan-2-yl)benzene?
(1-methoxy-3-methylbutan-2-yl)benzene has a molecular weight of 178.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methylbutan-2-yl)benzene is sourced from PubChem (CID 20593836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).