3-[(4-octylphenyl)methylidene]pentane-2,4-dione

C20H28O2 — CID 19104285

IUPAC3-[(4-octylphenyl)methylidene]pentane-2,4-dione
SMILESCCCCCCCCc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C20H28O2/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-20(16(2)21)17(3)22/h11-15H,4-10H2,1-3H3
InChIKeyJFNMZTMRVBDZHI-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.15
Rot. Bonds10

About 3-[(4-octylphenyl)methylidene]pentane-2,4-dione

3-[(4-octylphenyl)methylidene]pentane-2,4-dione (PubChem CID 19104285) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[(4-octylphenyl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-octylphenyl)methylidene]pentane-2,4-dione
PubChem CID19104285
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-[(4-octylphenyl)methylidene]pentane-2,4-dione
SMILESCCCCCCCCc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C20H28O2/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-20(16(2)21)17(3)22/h11-15H,4-10H2,1-3H3
InChIKeyJFNMZTMRVBDZHI-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[(4-octylphenyl)methylidene]pentane-2,4-dione 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-hexylphenyl)but-3-en-2-one
CID 54408874
1-(2,2-difluoroethenyl)-4-(4-hexylphenyl)benzene
CID 14573367
4-(4-hexylphenyl)butan-2-one
CID 67820742
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-butyl-4-nonylbenzene
CID 59545302
ethane;4-pentylbenzaldehyde
CID 143882863
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone
CID 161311704

Frequently Asked Questions

What is the IUPAC name of 3-[(4-octylphenyl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(4-octylphenyl)methylidene]pentane-2,4-dione (CID 19104285) is 3-[(4-octylphenyl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(4-octylphenyl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(4-octylphenyl)methylidene]pentane-2,4-dione is CCCCCCCCc1ccc(C=C(C(C)=O)C(C)=O)cc1.
What is the InChIKey of 3-[(4-octylphenyl)methylidene]pentane-2,4-dione?
The InChIKey is JFNMZTMRVBDZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-20(16(2)21)17(3)22/h11-15H,4-10H2,1-3H3.
What are the key properties of 3-[(4-octylphenyl)methylidene]pentane-2,4-dione?
3-[(4-octylphenyl)methylidene]pentane-2,4-dione has a molecular weight of 300.44 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-octylphenyl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 19104285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).