(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one

C19H20O3 — CID 704869

IUPAC(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CC(C)C/C(=C/c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C19H20O3/c1-12-8-15(10-17-6-4-13(2)21-17)19(20)16(9-12)11-18-7-5-14(3)22-18/h4-7,10-12H,8-9H2,1-3H3/b15-10-,16-11?
InChIKeyAVRFUDRRRAJRSX-YZGCOQPUSA-N
MW296.37 g/mol
LogP4.96
Rot. Bonds2

About (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one

(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one (PubChem CID 704869) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
PubChem CID704869
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CC(C)C/C(=C/c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C19H20O3/c1-12-8-15(10-17-6-4-13(2)21-17)19(20)16(9-12)11-18-7-5-14(3)22-18/h4-7,10-12H,8-9H2,1-3H3/b15-10-,16-11?
InChIKeyAVRFUDRRRAJRSX-YZGCOQPUSA-N
XLogP4.96
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-2,5-bis[(5-methylfuran-2-yl)methylidene]cyclopentan-1-one
CID 756948
(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one
CID 6369758
(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
CID 1036469
2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
CID 71405402
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3512133
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 11493004
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51902396
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51372327

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one (CID 704869) is (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one is Cc1ccc(C=C2CC(C)C/C(=C/c3ccc(C)o3)C2=O)o1.
What is the InChIKey of (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The InChIKey is AVRFUDRRRAJRSX-YZGCOQPUSA-N. The full InChI is InChI=1S/C19H20O3/c1-12-8-15(10-17-6-4-13(2)21-17)19(20)16(9-12)11-18-7-5-14(3)22-18/h4-7,10-12H,8-9H2,1-3H3/b15-10-,16-11?.
What are the key properties of (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
(2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one has a molecular weight of 296.37 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-2,6-bis[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 704869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).