(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one

C16H18O4 — CID 138756373

IUPAC(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
SMILESCCO/C(O)=C1\C(=O)OC(C)CC1=Cc1ccccc1
InChIInChI=1S/C16H18O4/c1-3-19-15(17)14-13(9-11(2)20-16(14)18)10-12-7-5-4-6-8-12/h4-8,10-11,17H,3,9H2,1-2H3/b13-10?,15-14-
InChIKeyHJVHAZQHGDFHIU-RWZQFZIVSA-N
MW274.32 g/mol
LogP3.21
Rot. Bonds3

About (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one

(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one (PubChem CID 138756373) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one.

Molecular Properties

Compound Name(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
PubChem CID138756373
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
SMILESCCO/C(O)=C1\C(=O)OC(C)CC1=Cc1ccccc1
InChIInChI=1S/C16H18O4/c1-3-19-15(17)14-13(9-11(2)20-16(14)18)10-12-7-5-4-6-8-12/h4-8,10-11,17H,3,9H2,1-2H3/b13-10?,15-14-
InChIKeyHJVHAZQHGDFHIU-RWZQFZIVSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.21
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]-6-(phenoxymethyl)oxan-2-one
CID 138756517
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
CID 138756452
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
CID 138756338
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 139255404
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 6024938
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate
CID 102579351
2-benzylidene-5-(methoxymethyl)cyclohexan-1-one
CID 68642803
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one?
The IUPAC name of (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one (CID 138756373) is (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one.
What is the SMILES notation for (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one?
The canonical SMILES for (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one is CCO/C(O)=C1\C(=O)OC(C)CC1=Cc1ccccc1.
What is the InChIKey of (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one?
The InChIKey is HJVHAZQHGDFHIU-RWZQFZIVSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-19-15(17)14-13(9-11(2)20-16(14)18)10-12-7-5-4-6-8-12/h4-8,10-11,17H,3,9H2,1-2H3/b13-10?,15-14-.
What are the key properties of (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one?
(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one is sourced from PubChem (CID 138756373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).