(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one

C18H22O4 — CID 138756430

IUPAC(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(C)(C)C(C)(C)C1=Cc1ccccc1
InChIInChI=1S/C18H22O4/c1-17(2)13(11-12-9-7-6-8-10-12)14(15(19)21-5)16(20)22-18(17,3)4/h6-11,19H,1-5H3/b13-11?,15-14-
InChIKeyYONDGEWRCFUASK-QSTOHMKHSA-N
MW302.37 g/mol
LogP3.85
Rot. Bonds2

About (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one

(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one (PubChem CID 138756430) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one.

Molecular Properties

Compound Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one
PubChem CID138756430
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(C)(C)C(C)(C)C1=Cc1ccccc1
InChIInChI=1S/C18H22O4/c1-17(2)13(11-12-9-7-6-8-10-12)14(15(19)21-5)16(20)22-18(17,3)4/h6-11,19H,1-5H3/b13-11?,15-14-
InChIKeyYONDGEWRCFUASK-QSTOHMKHSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
CID 138756338
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one
CID 138756517
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
CID 138756452
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
CID 155683447
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(4Z)-3-benzoyl-4-benzylidene-5,5-dimethyl-1,3-oxazolidin-2-one
CID 57343335
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
dimethyl 2-benzylidenebutanedioate
CID 4688794

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one?
The IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one (CID 138756430) is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one.
What is the SMILES notation for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one?
The canonical SMILES for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one is CO/C(O)=C1\C(=O)OC(C)(C)C(C)(C)C1=Cc1ccccc1.
What is the InChIKey of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one?
The InChIKey is YONDGEWRCFUASK-QSTOHMKHSA-N. The full InChI is InChI=1S/C18H22O4/c1-17(2)13(11-12-9-7-6-8-10-12)14(15(19)21-5)16(20)22-18(17,3)4/h6-11,19H,1-5H3/b13-11?,15-14-.
What are the key properties of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one?
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one has a molecular weight of 302.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-5,5,6,6-tetramethyloxan-2-one is sourced from PubChem (CID 138756430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).