(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione

C11H12O3 — CID 89131286

IUPAC(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
SMILESC/C=C1/C(=O)C(=O)C=C(OC)/C1=C/C
InChIInChI=1S/C11H12O3/c1-4-7-8(5-2)11(13)9(12)6-10(7)14-3/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyXWDRSFBHLSXFLO-NSLJXJERSA-N
MW192.21 g/mol
LogP1.56
Rot. Bonds1

About (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione

(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione (PubChem CID 89131286) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
PubChem CID89131286
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
SMILESC/C=C1/C(=O)C(=O)C=C(OC)/C1=C/C
InChIInChI=1S/C11H12O3/c1-4-7-8(5-2)11(13)9(12)6-10(7)14-3/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyXWDRSFBHLSXFLO-NSLJXJERSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione with MolForge

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Related Compounds

4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Delitpyrone D
CID 139588657
Lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate
CID 134876468
Lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate
CID 134894760
1-(4-Methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 14220097
4-Methoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17969792
1-(4-Hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 19350669
1-(5-acetyl-2H-pyran-4-yl)ethanone
CID 23374304
3,4-dihydro-2H-cyclopenta[b]pyran-5-one
CID 53400392
2,3-Dibutyl-4-methoxycyclohexa-2,4-dien-1-one
CID 67345072
3,4-dihydro-2H-1-benzofuran-5-one
CID 67957938
1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
CID 71069820

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione (CID 89131286) is (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione is C/C=C1/C(=O)C(=O)C=C(OC)/C1=C/C.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione?
The InChIKey is XWDRSFBHLSXFLO-NSLJXJERSA-N. The full InChI is InChI=1S/C11H12O3/c1-4-7-8(5-2)11(13)9(12)6-10(7)14-3/h4-6H,1-3H3/b7-4+,8-5+.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione?
(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione has a molecular weight of 192.21 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione is sourced from PubChem (CID 89131286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).