3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one

C11H14O4 — CID 170989534

IUPAC3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1=C(/C=C/[C@@H](C)O)COC1=O
InChIInChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7,12H,5-6H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyBNFOWQBEOJDZHZ-KGGZQZJCSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds4

About 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one

3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one (PubChem CID 170989534) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one
PubChem CID170989534
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1=C(/C=C/[C@@H](C)O)COC1=O
InChIInChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7,12H,5-6H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyBNFOWQBEOJDZHZ-KGGZQZJCSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one?
The IUPAC name of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one (CID 170989534) is 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one.
What is the SMILES notation for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one?
The canonical SMILES for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one is CC(=O)CC1=C(/C=C/[C@@H](C)O)COC1=O.
What is the InChIKey of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one?
The InChIKey is BNFOWQBEOJDZHZ-KGGZQZJCSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7,12H,5-6H2,1-2H3/b4-3+/t7-/m1/s1.
What are the key properties of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one?
3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one is sourced from PubChem (CID 170989534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).