2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

C17H18O4 — CID 2337495

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)C1
InChIInChI=1S/C17H18O4/c1-17(2)9-13(18)12(14(19)10-17)7-11-3-4-15-16(8-11)21-6-5-20-15/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyJMWHZQWNOHXJGE-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.80
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2337495) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2337495
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)C1
InChIInChI=1S/C17H18O4/c1-17(2)9-13(18)12(14(19)10-17)7-11-3-4-15-16(8-11)21-6-5-20-15/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyJMWHZQWNOHXJGE-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one
CID 112979062
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 65177182
2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 123688422
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione (CID 2337495) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is JMWHZQWNOHXJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2)9-13(18)12(14(19)10-17)7-11-3-4-15-16(8-11)21-6-5-20-15/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 286.33 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2337495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).