(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one

C14H14O4 — CID 138756338

IUPAC(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
SMILESCO/C(O)=C1\C(=O)OCCC1=Cc1ccccc1
InChIInChI=1S/C14H14O4/c1-17-13(15)12-11(7-8-18-14(12)16)9-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3/b11-9?,13-12-
InChIKeyHVAFRVXDEVKDJD-FBZODJRUSA-N
MW246.26 g/mol
LogP2.43
Rot. Bonds2

About (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one

(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one (PubChem CID 138756338) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one.

Molecular Properties

Compound Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
PubChem CID138756338
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
SMILESCO/C(O)=C1\C(=O)OCCC1=Cc1ccccc1
InChIInChI=1S/C14H14O4/c1-17-13(15)12-11(7-8-18-14(12)16)9-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3/b11-9?,13-12-
InChIKeyHVAFRVXDEVKDJD-FBZODJRUSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.43
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]-5,5,6,6-tetramethyloxan-2-one
CID 138756430
(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
CID 6071028
methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
CID 11481668
(3E)-3-[(4-fluorophenyl)methylidene]oxolan-2-one
CID 101127578
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
CID 138756373
2-benzylidenecyclobutan-1-one
CID 73042587
N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
CID 139627463
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3Z)-3-[(Z)-4-phenylbut-3-en-2-ylidene]oxolan-2-one
CID 23650727

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one?
The IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one (CID 138756338) is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one.
What is the SMILES notation for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one?
The canonical SMILES for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one is CO/C(O)=C1\C(=O)OCCC1=Cc1ccccc1.
What is the InChIKey of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one?
The InChIKey is HVAFRVXDEVKDJD-FBZODJRUSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)12-11(7-8-18-14(12)16)9-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3/b11-9?,13-12-.
What are the key properties of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one?
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one has a molecular weight of 246.26 g/mol, XLogP of 2.43, 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]oxan-2-one is sourced from PubChem (CID 138756338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).