3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one

C16H18O3 — CID 65177182

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H18O3/c1-16(2)9-12(7-13(17)10-16)11-3-4-14-15(8-11)19-6-5-18-14/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyHCTWHJPNVKBRBV-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.23
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65177182) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65177182
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H18O3/c1-16(2)9-12(7-13(17)10-16)11-3-4-14-15(8-11)19-6-5-18-14/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyHCTWHJPNVKBRBV-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 5311530
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
CID 116538559
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018076
3-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-2-en-1-ol
CID 65174066
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
CID 136692126
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 114244219
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one (CID 65177182) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HCTWHJPNVKBRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-16(2)9-12(7-13(17)10-16)11-3-4-14-15(8-11)19-6-5-18-14/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65177182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).