1-methoxy-3-(3-methylbut-1-en-2-yl)benzene

C12H16O — CID 86234042

IUPAC1-methoxy-3-(3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1cccc(OC)c1)C(C)C
InChIInChI=1S/C12H16O/c1-9(2)10(3)11-6-5-7-12(8-11)13-4/h5-9H,3H2,1-2,4H3
InChIKeyYPSSJVZHQHWTRD-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.36
Rot. Bonds3

About 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene

1-methoxy-3-(3-methylbut-1-en-2-yl)benzene (PubChem CID 86234042) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(3-methylbut-1-en-2-yl)benzene
PubChem CID86234042
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-methoxy-3-(3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1cccc(OC)c1)C(C)C
InChIInChI=1S/C12H16O/c1-9(2)10(3)11-6-5-7-12(8-11)13-4/h5-9H,3H2,1-2,4H3
InChIKeyYPSSJVZHQHWTRD-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 102265187
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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene?
The IUPAC name of 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene (CID 86234042) is 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene.
What is the SMILES notation for 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene?
The canonical SMILES for 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene is C=C(c1cccc(OC)c1)C(C)C.
What is the InChIKey of 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene?
The InChIKey is YPSSJVZHQHWTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(2)10(3)11-6-5-7-12(8-11)13-4/h5-9H,3H2,1-2,4H3.
What are the key properties of 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene?
1-methoxy-3-(3-methylbut-1-en-2-yl)benzene has a molecular weight of 176.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methylbut-1-en-2-yl)benzene is sourced from PubChem (CID 86234042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).