3-(2-butylphenyl)propanal;propanal

C16H24O2 — CID 175603438

IUPAC3-(2-butylphenyl)propanal;propanal
SMILESCCC=O.CCCCc1ccccc1CCC=O
InChIInChI=1S/C13H18O.C3H6O/c1-2-3-7-12-8-4-5-9-13(12)10-6-11-14;1-2-3-4/h4-5,8-9,11H,2-3,6-7,10H2,1H3;3H,2H2,1H3
InChIKeySBJUPMPNMQMADM-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.76
Rot. Bonds7

About 3-(2-butylphenyl)propanal;propanal

3-(2-butylphenyl)propanal;propanal (PubChem CID 175603438) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(2-butylphenyl)propanal;propanal.

Molecular Properties

Compound Name3-(2-butylphenyl)propanal;propanal
PubChem CID175603438
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-(2-butylphenyl)propanal;propanal
SMILESCCC=O.CCCCc1ccccc1CCC=O
InChIInChI=1S/C13H18O.C3H6O/c1-2-3-7-12-8-4-5-9-13(12)10-6-11-14;1-2-3-4/h4-5,8-9,11H,2-3,6-7,10H2,1H3;3H,2H2,1H3
InChIKeySBJUPMPNMQMADM-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-methylbenzene;pentanal
CID 175490673
CID 159940559
CID 159940559
3-(2-methylphenyl)propanal
CID 15191870
3-[2-(propylaminomethyl)phenyl]propanal
CID 135192153
1,2-diethylbenzene;propanal
CID 174478177
1-butyl-2-prop-2-enylbenzene
CID 18786435
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylphenyl)propanal;propanal?
The IUPAC name of 3-(2-butylphenyl)propanal;propanal (CID 175603438) is 3-(2-butylphenyl)propanal;propanal.
What is the SMILES notation for 3-(2-butylphenyl)propanal;propanal?
The canonical SMILES for 3-(2-butylphenyl)propanal;propanal is CCC=O.CCCCc1ccccc1CCC=O.
What is the InChIKey of 3-(2-butylphenyl)propanal;propanal?
The InChIKey is SBJUPMPNMQMADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C3H6O/c1-2-3-7-12-8-4-5-9-13(12)10-6-11-14;1-2-3-4/h4-5,8-9,11H,2-3,6-7,10H2,1H3;3H,2H2,1H3.
What are the key properties of 3-(2-butylphenyl)propanal;propanal?
3-(2-butylphenyl)propanal;propanal has a molecular weight of 248.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylphenyl)propanal;propanal is sourced from PubChem (CID 175603438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).