3-[4-(2-methylprop-2-enyl)phenyl]butanal

C14H18O — CID 121334170

IUPAC3-[4-(2-methylprop-2-enyl)phenyl]butanal
SMILESC=C(C)Cc1ccc(C(C)CC=O)cc1
InChIInChI=1S/C14H18O/c1-11(2)10-13-4-6-14(7-5-13)12(3)8-9-15/h4-7,9,12H,1,8,10H2,2-3H3
InChIKeyPKLRTCGRTUQCFM-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.50
Rot. Bonds5

About 3-[4-(2-methylprop-2-enyl)phenyl]butanal

3-[4-(2-methylprop-2-enyl)phenyl]butanal (PubChem CID 121334170) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-[4-(2-methylprop-2-enyl)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(2-methylprop-2-enyl)phenyl]butanal
PubChem CID121334170
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name3-[4-(2-methylprop-2-enyl)phenyl]butanal
SMILESC=C(C)Cc1ccc(C(C)CC=O)cc1
InChIInChI=1S/C14H18O/c1-11(2)10-13-4-6-14(7-5-13)12(3)8-9-15/h4-7,9,12H,1,8,10H2,2-3H3
InChIKeyPKLRTCGRTUQCFM-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.50
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'}

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Related Compounds

2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
3-(4-aminophenyl)butanal
CID 143206837
3-(4-iodophenyl)butanal
CID 101197273
(3R)-3-phenylbutanal
CID 10877278
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
1-fluoro-4-(2-methylprop-2-enyl)benzene
CID 10954713
3-[4-(diethylamino)phenyl]butanal
CID 117313265
3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
CID 164676531
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3,6-bis(4-propan-2-ylphenyl)hexanal
CID 175140451
aniline;ethane;3-phenylbutanal
CID 172564179

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylprop-2-enyl)phenyl]butanal?
The IUPAC name of 3-[4-(2-methylprop-2-enyl)phenyl]butanal (CID 121334170) is 3-[4-(2-methylprop-2-enyl)phenyl]butanal.
What is the SMILES notation for 3-[4-(2-methylprop-2-enyl)phenyl]butanal?
The canonical SMILES for 3-[4-(2-methylprop-2-enyl)phenyl]butanal is C=C(C)Cc1ccc(C(C)CC=O)cc1.
What is the InChIKey of 3-[4-(2-methylprop-2-enyl)phenyl]butanal?
The InChIKey is PKLRTCGRTUQCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-11(2)10-13-4-6-14(7-5-13)12(3)8-9-15/h4-7,9,12H,1,8,10H2,2-3H3.
What are the key properties of 3-[4-(2-methylprop-2-enyl)phenyl]butanal?
3-[4-(2-methylprop-2-enyl)phenyl]butanal has a molecular weight of 202.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylprop-2-enyl)phenyl]butanal is sourced from PubChem (CID 121334170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).