3-(3-methoxyphenyl)-2-methylprop-2-enal

C11H12O2 — CID 54057122

IUPAC3-(3-methoxyphenyl)-2-methylprop-2-enal
SMILESCOc1cccc(C=C(C)C=O)c1
InChIInChI=1S/C11H12O2/c1-9(8-12)6-10-4-3-5-11(7-10)13-2/h3-8H,1-2H3
InChIKeyHWKJLUSBYIGRJW-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.30
Rot. Bonds3

About 3-(3-methoxyphenyl)-2-methylprop-2-enal

3-(3-methoxyphenyl)-2-methylprop-2-enal (PubChem CID 54057122) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-methylprop-2-enal
PubChem CID54057122
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-(3-methoxyphenyl)-2-methylprop-2-enal
SMILESCOc1cccc(C=C(C)C=O)c1
InChIInChI=1S/C11H12O2/c1-9(8-12)6-10-4-3-5-11(7-10)13-2/h3-8H,1-2H3
InChIKeyHWKJLUSBYIGRJW-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxynaphthalen-2-yl)-2-methylprop-2-enal
CID 79331403
(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
CID 172528523
(Z)-2-amino-3-(3-methoxyphenyl)prop-2-enal
CID 134285602
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
3-(3-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329386
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-methylprop-2-enal?
The IUPAC name of 3-(3-methoxyphenyl)-2-methylprop-2-enal (CID 54057122) is 3-(3-methoxyphenyl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-methylprop-2-enal?
The canonical SMILES for 3-(3-methoxyphenyl)-2-methylprop-2-enal is COc1cccc(C=C(C)C=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-methylprop-2-enal?
The InChIKey is HWKJLUSBYIGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(8-12)6-10-4-3-5-11(7-10)13-2/h3-8H,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-2-methylprop-2-enal?
3-(3-methoxyphenyl)-2-methylprop-2-enal has a molecular weight of 176.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 54057122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).