(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one

C8H12O3 — CID 134862945

IUPAC(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one
SMILESC/C(O)=C1/C(=O)OCC[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-4-11-8(10)7(5)6(2)9/h5,9H,3-4H2,1-2H3/b7-6-/t5-/m1/s1
InChIKeyFIZXLCXFYRYPEV-MPLXJBJVSA-N
MW156.18 g/mol
LogP1.40
Rot. Bonds

About (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one

(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one (PubChem CID 134862945) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one.

Molecular Properties

Compound Name(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one
PubChem CID134862945
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one
SMILESC/C(O)=C1/C(=O)OCC[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-4-11-8(10)7(5)6(2)9/h5,9H,3-4H2,1-2H3/b7-6-/t5-/m1/s1
InChIKeyFIZXLCXFYRYPEV-MPLXJBJVSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one?
The IUPAC name of (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one (CID 134862945) is (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one.
What is the SMILES notation for (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one?
The canonical SMILES for (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one is C/C(O)=C1/C(=O)OCC[C@H]1C.
What is the InChIKey of (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one?
The InChIKey is FIZXLCXFYRYPEV-MPLXJBJVSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-4-11-8(10)7(5)6(2)9/h5,9H,3-4H2,1-2H3/b7-6-/t5-/m1/s1.
What are the key properties of (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one?
(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one has a molecular weight of 156.18 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one is sourced from PubChem (CID 134862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).