1-ethenyl-4-(2-methylpropyl)benzene;propanal

C15H22O — CID 157417847

IUPAC1-ethenyl-4-(2-methylpropyl)benzene;propanal
SMILESC=Cc1ccc(CC(C)C)cc1.CCC=O
InChIInChI=1S/C12H16.C3H6O/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-3-4/h4-8,10H,1,9H2,2-3H3;3H,2H2,1H3
InChIKeyBPBFXNPXTANMOB-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.12
Rot. Bonds4

About 1-ethenyl-4-(2-methylpropyl)benzene;propanal

1-ethenyl-4-(2-methylpropyl)benzene;propanal (PubChem CID 157417847) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-ethenyl-4-(2-methylpropyl)benzene;propanal.

Molecular Properties

Compound Name1-ethenyl-4-(2-methylpropyl)benzene;propanal
PubChem CID157417847
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-ethenyl-4-(2-methylpropyl)benzene;propanal
SMILESC=Cc1ccc(CC(C)C)cc1.CCC=O
InChIInChI=1S/C12H16.C3H6O/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-3-4/h4-8,10H,1,9H2,2-3H3;3H,2H2,1H3
InChIKeyBPBFXNPXTANMOB-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.12
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

1-ethenyl-4-(2-methylbutyl)benzene
CID 22475803
4-[4-(2-methylpropyl)phenyl]but-3-enal
CID 170482081
2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid
CID 174620231
4-ethenyl-N-[2-[4-(2-methylpropyl)phenyl]propyl]aniline
CID 175171618
2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
2-amino-3-(4-ethenylphenyl)propanal;methane
CID 145160509
N-[(4-ethenylphenyl)methyl]-2-methylpropan-1-amine
CID 90317414
1-ethenyl-4-(2-phenylbutyl)benzene
CID 175031243
1-(2-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
4-(4-ethenylphenyl)-3-[(4-ethenylphenyl)methyl]-2-ethylbutan-1-ol
CID 166781663
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
1-ethenyl-4-(ethylsulfonylmethyl)benzene
CID 18998004

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-(2-methylpropyl)benzene;propanal?
The IUPAC name of 1-ethenyl-4-(2-methylpropyl)benzene;propanal (CID 157417847) is 1-ethenyl-4-(2-methylpropyl)benzene;propanal.
What is the SMILES notation for 1-ethenyl-4-(2-methylpropyl)benzene;propanal?
The canonical SMILES for 1-ethenyl-4-(2-methylpropyl)benzene;propanal is C=Cc1ccc(CC(C)C)cc1.CCC=O.
What is the InChIKey of 1-ethenyl-4-(2-methylpropyl)benzene;propanal?
The InChIKey is BPBFXNPXTANMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C3H6O/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-3-4/h4-8,10H,1,9H2,2-3H3;3H,2H2,1H3.
What are the key properties of 1-ethenyl-4-(2-methylpropyl)benzene;propanal?
1-ethenyl-4-(2-methylpropyl)benzene;propanal has a molecular weight of 218.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(2-methylpropyl)benzene;propanal is sourced from PubChem (CID 157417847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).