1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene

C12H16O — CID 142973314

IUPAC1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
SMILESC/C=C(\C)COc1cccc(C)c1
InChIInChI=1S/C12H16O/c1-4-10(2)9-13-12-7-5-6-11(3)8-12/h4-8H,9H2,1-3H3/b10-4+
InChIKeyWPPICVCWFGIPMF-ONNFQVAWSA-N
MW176.26 g/mol
LogP3.34
Rot. Bonds3

About 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene

1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene (PubChem CID 142973314) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene.

Molecular Properties

Compound Name1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
PubChem CID142973314
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
SMILESC/C=C(\C)COc1cccc(C)c1
InChIInChI=1S/C12H16O/c1-4-10(2)9-13-12-7-5-6-11(3)8-12/h4-8H,9H2,1-3H3/b10-4+
InChIKeyWPPICVCWFGIPMF-ONNFQVAWSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-[(E)-2-methylbut-2-enoxy]benzene
CID 145145083
1-(3-methylphenoxy)butan-2-one
CID 19100291
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
CID 103073629
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
1-(3-methylphenoxy)butane-2,3-diimine
CID 142848853
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate
CID 71159005
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene?
The IUPAC name of 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene (CID 142973314) is 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene.
What is the SMILES notation for 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene?
The canonical SMILES for 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene is C/C=C(\C)COc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene?
The InChIKey is WPPICVCWFGIPMF-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H16O/c1-4-10(2)9-13-12-7-5-6-11(3)8-12/h4-8H,9H2,1-3H3/b10-4+.
What are the key properties of 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene?
1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene has a molecular weight of 176.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene is sourced from PubChem (CID 142973314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).