2-[(4-methoxy-3-methylphenyl)methylidene]butanal

C13H16O2 — CID 79334147

IUPAC2-[(4-methoxy-3-methylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1ccc(OC)c(C)c1
InChIInChI=1S/C13H16O2/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-9H,4H2,1-3H3
InChIKeyHORISRQNRXKMJN-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-methoxy-3-methylphenyl)methylidene]butanal

2-[(4-methoxy-3-methylphenyl)methylidene]butanal (PubChem CID 79334147) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)methylidene]butanal.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)methylidene]butanal
PubChem CID79334147
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[(4-methoxy-3-methylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1ccc(OC)c(C)c1
InChIInChI=1S/C13H16O2/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-9H,4H2,1-3H3
InChIKeyHORISRQNRXKMJN-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.00
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-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
CID 79335032
2-[(4-methoxy-3-methylphenyl)methylidene]-N-methylbutan-1-amine
CID 79330304
1-methoxy-2-methyl-4-(2-methylsulfanyl-2-methylsulfinylethenyl)benzene
CID 131860432
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
2-[(4-methoxy-3-methylphenyl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79339654
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
CID 10732248
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)methylidene]butanal?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)methylidene]butanal (CID 79334147) is 2-[(4-methoxy-3-methylphenyl)methylidene]butanal.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)methylidene]butanal?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)methylidene]butanal is CCC(C=O)=Cc1ccc(OC)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)methylidene]butanal?
The InChIKey is HORISRQNRXKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-9H,4H2,1-3H3.
What are the key properties of 2-[(4-methoxy-3-methylphenyl)methylidene]butanal?
2-[(4-methoxy-3-methylphenyl)methylidene]butanal has a molecular weight of 204.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)methylidene]butanal is sourced from PubChem (CID 79334147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).