(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal

C12H14O — CID 131473075

IUPAC(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(C)c(C)c1
InChIInChI=1S/C12H14O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-8H,1-3H3/b9-6+
InChIKeyWMHLUULKQOWFHQ-RMKNXTFCSA-N
MW174.24 g/mol
LogP2.91
Rot. Bonds2

About (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal

(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal (PubChem CID 131473075) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
PubChem CID131473075
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(C)c(C)c1
InChIInChI=1S/C12H14O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-8H,1-3H3/b9-6+
InChIKeyWMHLUULKQOWFHQ-RMKNXTFCSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal
CID 131352523
3-(3,4-dichlorophenyl)-2-methylprop-2-enal
CID 79331938
4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
CID 21436577
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
3-(4-bromophenyl)-2-methylprop-2-enal
CID 71356769
4-(3-bromo-2-methylprop-1-enyl)-1,2-dimethylbenzene
CID 79323664
3-(6-methoxynaphthalen-2-yl)-2-methylprop-2-enal
CID 79331403
(E)-4-(3,4-dimethylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092950
(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one
CID 167550254
3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
CID 102386306
3-(3-methoxyphenyl)-2-methylprop-2-enal
CID 54057122

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal (CID 131473075) is (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal is C/C(C=O)=C\c1ccc(C)c(C)c1.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal?
The InChIKey is WMHLUULKQOWFHQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H14O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-8H,1-3H3/b9-6+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal?
(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal has a molecular weight of 174.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 131473075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).