5-(4-octylphenyl)-5-oxopentanal

C19H28O2 — CID 134936348

IUPAC5-(4-octylphenyl)-5-oxopentanal
SMILESCCCCCCCCc1ccc(C(=O)CCCC=O)cc1
InChIInChI=1S/C19H28O2/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19(21)11-8-9-16-20/h12-16H,2-11H2,1H3
InChIKeySEGDCHKMPRWFDB-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.14
Rot. Bonds12

About 5-(4-octylphenyl)-5-oxopentanal

5-(4-octylphenyl)-5-oxopentanal (PubChem CID 134936348) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 5-(4-octylphenyl)-5-oxopentanal.

Molecular Properties

Compound Name5-(4-octylphenyl)-5-oxopentanal
PubChem CID134936348
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name5-(4-octylphenyl)-5-oxopentanal
SMILESCCCCCCCCc1ccc(C(=O)CCCC=O)cc1
InChIInChI=1S/C19H28O2/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19(21)11-8-9-16-20/h12-16H,2-11H2,1H3
InChIKeySEGDCHKMPRWFDB-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-octylphenyl)-5-oxopentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(4-propylphenyl)decan-1-one
CID 65449493
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
3-(dimethylamino)-1-(4-pentylphenyl)propan-1-one
CID 3951967

Frequently Asked Questions

What is the IUPAC name of 5-(4-octylphenyl)-5-oxopentanal?
The IUPAC name of 5-(4-octylphenyl)-5-oxopentanal (CID 134936348) is 5-(4-octylphenyl)-5-oxopentanal.
What is the SMILES notation for 5-(4-octylphenyl)-5-oxopentanal?
The canonical SMILES for 5-(4-octylphenyl)-5-oxopentanal is CCCCCCCCc1ccc(C(=O)CCCC=O)cc1.
What is the InChIKey of 5-(4-octylphenyl)-5-oxopentanal?
The InChIKey is SEGDCHKMPRWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19(21)11-8-9-16-20/h12-16H,2-11H2,1H3.
What are the key properties of 5-(4-octylphenyl)-5-oxopentanal?
5-(4-octylphenyl)-5-oxopentanal has a molecular weight of 288.43 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octylphenyl)-5-oxopentanal is sourced from PubChem (CID 134936348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).