3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one

C9H12O4 — CID 156581960

IUPAC3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one
SMILESCC=C1C=C([C@H](O)[C@@H](C)O)C(=O)O1
InChIInChI=1S/C9H12O4/c1-3-6-4-7(9(12)13-6)8(11)5(2)10/h3-5,8,10-11H,1-2H3/t5-,8-/m1/s1
InChIKeyVRGAWPRZBNJILQ-SVGQVSJJSA-N
MW184.19 g/mol
LogP0.12
Rot. Bonds2

About 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one

3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one (PubChem CID 156581960) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one.

Molecular Properties

Compound Name3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one
PubChem CID156581960
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one
SMILESCC=C1C=C([C@H](O)[C@@H](C)O)C(=O)O1
InChIInChI=1S/C9H12O4/c1-3-6-4-7(9(12)13-6)8(11)5(2)10/h3-5,8,10-11H,1-2H3/t5-,8-/m1/s1
InChIKeyVRGAWPRZBNJILQ-SVGQVSJJSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one?
The IUPAC name of 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one (CID 156581960) is 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one.
What is the SMILES notation for 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one?
The canonical SMILES for 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one is CC=C1C=C([C@H](O)[C@@H](C)O)C(=O)O1.
What is the InChIKey of 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one?
The InChIKey is VRGAWPRZBNJILQ-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-6-4-7(9(12)13-6)8(11)5(2)10/h3-5,8,10-11H,1-2H3/t5-,8-/m1/s1.
What are the key properties of 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one?
3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one is sourced from PubChem (CID 156581960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).