2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C23H39NO2 — CID 130327984

IUPAC2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CCCCCC
InChIInChI=1S/C23H39NO2/c1-5-7-9-11-15-24(16-12-10-8-6-2)17-13-14-20-21(25)18-23(3,4)19-22(20)26/h13-14,17H,5-12,15-16,18-19H2,1-4H3/b17-13+
InChIKeyFYUWRYUHPPMZIZ-GHRIWEEISA-N
MW361.57 g/mol
LogP5.85
Rot. Bonds12

About 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 130327984) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID130327984
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CCCCCC
InChIInChI=1S/C23H39NO2/c1-5-7-9-11-15-24(16-12-10-8-6-2)17-13-14-20-21(25)18-23(3,4)19-22(20)26/h13-14,17H,5-12,15-16,18-19H2,1-4H3/b17-13+
InChIKeyFYUWRYUHPPMZIZ-GHRIWEEISA-N
XLogP5.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-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

(E)-3-(dioctylamino)prop-2-enal
CID 134949607
N,N,N',N'-tetrabutylbuta-1,3-diene-1,4-diamine
CID 154124490
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
N-decyl-N-dodecylformamide
CID 174803125
N-hexyl-N-octylformamide
CID 169189817
N-hex-1-enyl-N-hexylhexan-1-amine
CID 54411369
N-butyl-N-octadecylformamide
CID 54030417
N-butyl-N-oct-1-enyloctan-1-amine
CID 139766519
(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
CID 58559705
N-ethyl-N-hexylformamide
CID 54565973
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
CID 163368977
N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine
CID 139723888

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 130327984) is 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCCCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CCCCCC.
What is the InChIKey of 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is FYUWRYUHPPMZIZ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H39NO2/c1-5-7-9-11-15-24(16-12-10-8-6-2)17-13-14-20-21(25)18-23(3,4)19-22(20)26/h13-14,17H,5-12,15-16,18-19H2,1-4H3/b17-13+.
What are the key properties of 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 361.57 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 130327984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).