1-(3-methoxybut-2-en-2-yl)-2-methylbenzene

C12H16O — CID 172691256

IUPAC1-(3-methoxybut-2-en-2-yl)-2-methylbenzene
SMILESCOC(C)=C(C)c1ccccc1C
InChIInChI=1S/C12H16O/c1-9-7-5-6-8-12(9)10(2)11(3)13-4/h5-8H,1-4H3
InChIKeyBSCAZKZYQSRZGN-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.39
Rot. Bonds2

About 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene

1-(3-methoxybut-2-en-2-yl)-2-methylbenzene (PubChem CID 172691256) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-methoxybut-2-en-2-yl)-2-methylbenzene
PubChem CID172691256
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(3-methoxybut-2-en-2-yl)-2-methylbenzene
SMILESCOC(C)=C(C)c1ccccc1C
InChIInChI=1S/C12H16O/c1-9-7-5-6-8-12(9)10(2)11(3)13-4/h5-8H,1-4H3
InChIKeyBSCAZKZYQSRZGN-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
CID 168848907
1-(3-decoxybut-2-en-2-yl)-2-methylbenzene
CID 150754471
ethane;methane;methyl 2-methylbenzoate
CID 168902289
1-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]naphthalene
CID 144609212
ethane;N-[(Z)-3-(2-methylphenyl)but-2-en-2-yl]methanimine
CID 154679304
1-methyl-2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]benzene
CID 142414325
ethane;1-(2-methylphenyl)ethanone
CID 91374073
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
1-[(E)-1,2-bis(2-methoxyphenyl)-2-(2-methylphenyl)ethenyl]-2-methylbenzene
CID 102177255

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene?
The IUPAC name of 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene (CID 172691256) is 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene is COC(C)=C(C)c1ccccc1C.
What is the InChIKey of 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene?
The InChIKey is BSCAZKZYQSRZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-7-5-6-8-12(9)10(2)11(3)13-4/h5-8H,1-4H3.
What are the key properties of 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene?
1-(3-methoxybut-2-en-2-yl)-2-methylbenzene has a molecular weight of 176.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybut-2-en-2-yl)-2-methylbenzene is sourced from PubChem (CID 172691256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).