4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one

C9H12O3 — CID 177400115

IUPAC4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C(\CO)C1=CC(=O)OCC1
InChIInChI=1S/C9H12O3/c1-2-7(6-10)8-3-4-12-9(11)5-8/h2,5,10H,3-4,6H2,1H3/b7-2+
InChIKeyUCTYUDPJSVJQOW-FARCUNLSSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds2

About 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one

4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one (PubChem CID 177400115) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one
PubChem CID177400115
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C(\CO)C1=CC(=O)OCC1
InChIInChI=1S/C9H12O3/c1-2-7(6-10)8-3-4-12-9(11)5-8/h2,5,10H,3-4,6H2,1H3/b7-2+
InChIKeyUCTYUDPJSVJQOW-FARCUNLSSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one (CID 177400115) is 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one is C/C=C(\CO)C1=CC(=O)OCC1.
What is the InChIKey of 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is UCTYUDPJSVJQOW-FARCUNLSSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-7(6-10)8-3-4-12-9(11)5-8/h2,5,10H,3-4,6H2,1H3/b7-2+.
What are the key properties of 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 168.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-hydroxybut-2-en-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 177400115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).