(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one

C9H12O3 — CID 167353398

IUPAC(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one
SMILESC/C=C1/OC[C@@H](O)C(=O)/C1=C/C
InChIInChI=1S/C9H12O3/c1-3-6-8(4-2)12-5-7(10)9(6)11/h3-4,7,10H,5H2,1-2H3/b6-3+,8-4+/t7-/m1/s1
InChIKeyZLPMGYMXWLXMHQ-HSNMEPCLSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds

About (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one

(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one (PubChem CID 167353398) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one.

Molecular Properties

Compound Name(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one
PubChem CID167353398
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one
SMILESC/C=C1/OC[C@@H](O)C(=O)/C1=C/C
InChIInChI=1S/C9H12O3/c1-3-6-8(4-2)12-5-7(10)9(6)11/h3-4,7,10H,5H2,1-2H3/b6-3+,8-4+/t7-/m1/s1
InChIKeyZLPMGYMXWLXMHQ-HSNMEPCLSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one?
The IUPAC name of (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one (CID 167353398) is (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one.
What is the SMILES notation for (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one?
The canonical SMILES for (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one is C/C=C1/OC[C@@H](O)C(=O)/C1=C/C.
What is the InChIKey of (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one?
The InChIKey is ZLPMGYMXWLXMHQ-HSNMEPCLSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-6-8(4-2)12-5-7(10)9(6)11/h3-4,7,10H,5H2,1-2H3/b6-3+,8-4+/t7-/m1/s1.
What are the key properties of (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one?
(2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one has a molecular weight of 168.19 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5R)-2,3-di(ethylidene)-5-hydroxyoxan-4-one is sourced from PubChem (CID 167353398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).