4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one

C13H12O3 — CID 59541914

IUPAC4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one
SMILESO=C1CC=C(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H12O3/c14-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-15-12/h1,3,6-7H,2,4-5,8H2
InChIKeyJZVKXVYKMFMDMA-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.55
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one

4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one (PubChem CID 59541914) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one
PubChem CID59541914
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one
SMILESO=C1CC=C(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H12O3/c14-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-15-12/h1,3,6-7H,2,4-5,8H2
InChIKeyJZVKXVYKMFMDMA-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,3-benzoxazol-5-yl)cyclohex-3-en-1-one
CID 91135545
4-(4-tert-butylphenyl)cyclohex-3-en-1-one
CID 83260999
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
CID 11242192
4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
CID 10945800
8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
CID 101002428
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one
CID 18917134
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
6-(1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
CID 135858724
[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
CID 166439516

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one (CID 59541914) is 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one is O=C1CC=C(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one?
The InChIKey is JZVKXVYKMFMDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-15-12/h1,3,6-7H,2,4-5,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one?
4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one has a molecular weight of 216.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one is sourced from PubChem (CID 59541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).