3-methyl-4-prop-1-en-2-ylbenzaldehyde

C11H12O — CID 165138521

IUPAC3-methyl-4-prop-1-en-2-ylbenzaldehyde
SMILESC=C(C)c1ccc(C=O)cc1C
InChIInChI=1S/C11H12O/c1-8(2)11-5-4-10(7-12)6-9(11)3/h4-7H,1H2,2-3H3
InChIKeyZPGHIMVBIZZMGZ-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.84
Rot. Bonds2

About 3-methyl-4-prop-1-en-2-ylbenzaldehyde

3-methyl-4-prop-1-en-2-ylbenzaldehyde (PubChem CID 165138521) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-methyl-4-prop-1-en-2-ylbenzaldehyde.

Molecular Properties

Compound Name3-methyl-4-prop-1-en-2-ylbenzaldehyde
PubChem CID165138521
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name3-methyl-4-prop-1-en-2-ylbenzaldehyde
SMILESC=C(C)c1ccc(C=O)cc1C
InChIInChI=1S/C11H12O/c1-8(2)11-5-4-10(7-12)6-9(11)3/h4-7H,1H2,2-3H3
InChIKeyZPGHIMVBIZZMGZ-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde
CID 240
Phthalaldehyde
CID 4807
Cyclamen aldehyde
CID 517827
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
2-Methylbenzaldehyde
CID 10722
1-Naphthaldehyde
CID 6195
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326
2-Acetylnaphthalene
CID 7122
2,4,6-Trimethylbenzaldehyde
CID 10254
p-METHYLACETOPHENONE
CID 8500

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-prop-1-en-2-ylbenzaldehyde?
The IUPAC name of 3-methyl-4-prop-1-en-2-ylbenzaldehyde (CID 165138521) is 3-methyl-4-prop-1-en-2-ylbenzaldehyde.
What is the SMILES notation for 3-methyl-4-prop-1-en-2-ylbenzaldehyde?
The canonical SMILES for 3-methyl-4-prop-1-en-2-ylbenzaldehyde is C=C(C)c1ccc(C=O)cc1C.
What is the InChIKey of 3-methyl-4-prop-1-en-2-ylbenzaldehyde?
The InChIKey is ZPGHIMVBIZZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-8(2)11-5-4-10(7-12)6-9(11)3/h4-7H,1H2,2-3H3.
What are the key properties of 3-methyl-4-prop-1-en-2-ylbenzaldehyde?
3-methyl-4-prop-1-en-2-ylbenzaldehyde has a molecular weight of 160.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-prop-1-en-2-ylbenzaldehyde is sourced from PubChem (CID 165138521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).