(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one

C23H20O5 — CID 6523576

IUPAC(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
SMILESCC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20O5/c1-14-2-5-17(8-15-3-6-19-21(10-15)27-12-25-19)23(24)18(14)9-16-4-7-20-22(11-16)28-13-26-20/h3-4,6-11,14H,2,5,12-13H2,1H3/b17-8+,18-9+
InChIKeyVKCHMLVEDVFTTP-YPOGWSRFSA-N
MW376.41 g/mol
LogP4.61
Rot. Bonds2

About (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one

(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one (PubChem CID 6523576) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
PubChem CID6523576
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
SMILESCC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20O5/c1-14-2-5-17(8-15-3-6-19-21(10-15)27-12-25-19)23(24)18(14)9-16-4-7-20-22(11-16)28-13-26-20/h3-4,6-11,14H,2,5,12-13H2,1H3/b17-8+,18-9+
InChIKeyVKCHMLVEDVFTTP-YPOGWSRFSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2E,3R,6E)-2,6-bis[(4-chlorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98563066
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one
CID 98294857
4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 125114085
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one (CID 6523576) is (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one is CC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one?
The InChIKey is VKCHMLVEDVFTTP-YPOGWSRFSA-N. The full InChI is InChI=1S/C23H20O5/c1-14-2-5-17(8-15-3-6-19-21(10-15)27-12-25-19)23(24)18(14)9-16-4-7-20-22(11-16)28-13-26-20/h3-4,6-11,14H,2,5,12-13H2,1H3/b17-8+,18-9+.
What are the key properties of (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one?
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one has a molecular weight of 376.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one is sourced from PubChem (CID 6523576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).