4-(4-methylphenyl)butanal

C11H14O — CID 12719282

IUPAC4-(4-methylphenyl)butanal
SMILESCc1ccc(CCCC=O)cc1
InChIInChI=1S/C11H14O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-9H,2-4H2,1H3
InChIKeyDSKGIDONRSBPCN-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.52
Rot. Bonds4

About 4-(4-methylphenyl)butanal

4-(4-methylphenyl)butanal (PubChem CID 12719282) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 4-(4-methylphenyl)butanal.

Molecular Properties

Compound Name4-(4-methylphenyl)butanal
PubChem CID12719282
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name4-(4-methylphenyl)butanal
SMILESCc1ccc(CCCC=O)cc1
InChIInChI=1S/C11H14O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-9H,2-4H2,1H3
InChIKeyDSKGIDONRSBPCN-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-butyl-4-methylbenzene;formic acid
CID 177221373
bromobenzene;3-(4-methylphenyl)propanal
CID 145170933
ethene;hexanal;1,4-xylene
CID 145294494
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
6-anilino-8-(4-methylphenyl)octanal
CID 142470115
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
4-(4-butan-2-yloxyphenyl)butanal
CID 88668941
1-(3-iodopropyl)-4-methylbenzene
CID 18402542
1-(3-chloropropyl)-4-methylbenzene
CID 12932085

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)butanal?
The IUPAC name of 4-(4-methylphenyl)butanal (CID 12719282) is 4-(4-methylphenyl)butanal.
What is the SMILES notation for 4-(4-methylphenyl)butanal?
The canonical SMILES for 4-(4-methylphenyl)butanal is Cc1ccc(CCCC=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)butanal?
The InChIKey is DSKGIDONRSBPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-9H,2-4H2,1H3.
What are the key properties of 4-(4-methylphenyl)butanal?
4-(4-methylphenyl)butanal has a molecular weight of 162.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)butanal is sourced from PubChem (CID 12719282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).