2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione

C19H22O4 — CID 123688422

IUPAC2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CCCCc2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C19H22O4/c1-19(2)10-15(20)14(16(21)11-19)6-4-3-5-13-7-8-17-18(9-13)23-12-22-17/h6-9H,3-5,10-12H2,1-2H3
InChIKeyDBCCJMAJZJDCPG-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 123688422) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID123688422
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CCCCc2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C19H22O4/c1-19(2)10-15(20)14(16(21)11-19)6-4-3-5-13-7-8-17-18(9-13)23-12-22-17/h6-9H,3-5,10-12H2,1-2H3
InChIKeyDBCCJMAJZJDCPG-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(1,3-benzodioxol-5-yl)butylidene]-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

4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
CID 66109327
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
CID 10932576

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 123688422) is 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=CCCCc2ccc3c(c2)OCO3)C(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DBCCJMAJZJDCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19(2)10-15(20)14(16(21)11-19)6-4-3-5-13-7-8-17-18(9-13)23-12-22-17/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 123688422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).