3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal

C16H20O — CID 154067665

IUPAC3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal
SMILESCC(C)=CCCc1ccc(C=CC=O)c(C)c1
InChIInChI=1S/C16H20O/c1-13(2)6-4-7-15-9-10-16(8-5-11-17)14(3)12-15/h5-6,8-12H,4,7H2,1-3H3
InChIKeyUFDGTFZNLAYTPK-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.11
Rot. Bonds5

About 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal

3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal (PubChem CID 154067665) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal
PubChem CID154067665
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal
SMILESCC(C)=CCCc1ccc(C=CC=O)c(C)c1
InChIInChI=1S/C16H20O/c1-13(2)6-4-7-15-9-10-16(8-5-11-17)14(3)12-15/h5-6,8-12H,4,7H2,1-3H3
InChIKeyUFDGTFZNLAYTPK-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
CID 169459014
3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169459013
3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
CID 169459481
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
CID 170488595
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
4-(ethylaminomethyl)-2-methylbenzaldehyde
CID 166723974
(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal
CID 142149780
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
4-but-3-enyl-1,2-dimethylbenzene
CID 24721981
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal?
The IUPAC name of 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal (CID 154067665) is 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal is CC(C)=CCCc1ccc(C=CC=O)c(C)c1.
What is the InChIKey of 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal?
The InChIKey is UFDGTFZNLAYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-13(2)6-4-7-15-9-10-16(8-5-11-17)14(3)12-15/h5-6,8-12H,4,7H2,1-3H3.
What are the key properties of 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal?
3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal has a molecular weight of 228.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal is sourced from PubChem (CID 154067665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).