[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate

C7H12O4 — CID 11040986

IUPAC[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
SMILESCC(=O)OC/C=C\[C@H](O)CO
InChIInChI=1S/C7H12O4/c1-6(9)11-4-2-3-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3/b3-2-/t7-/m0/s1
InChIKeyPIPMLYHMLLDBTM-XDVGHUOJSA-N
MW160.17 g/mol
LogP-0.54
Rot. Bonds4

About [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate

[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate (PubChem CID 11040986) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
PubChem CID11040986
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
SMILESCC(=O)OC/C=C\[C@H](O)CO
InChIInChI=1S/C7H12O4/c1-6(9)11-4-2-3-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3/b3-2-/t7-/m0/s1
InChIKeyPIPMLYHMLLDBTM-XDVGHUOJSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybut-2-enyl acetate
CID 54073989
ethyl 6,7-dihydroxyhept-4-enoate
CID 53423872
6-acetyloxyhex-4-enoic acid
CID 54335921
[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
CID 102303603
[(2E,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate
CID 6367320
7-oxooct-2-enyl acetate
CID 71362074
[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
CID 169106172
[(Z)-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
CID 166436917
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
(E,5S)-1,5,6-trihydroxyhex-3-en-2-one
CID 131233284
ethyl acetate;propane-1,2,3-triol
CID 23448368
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322

Frequently Asked Questions

What is the IUPAC name of [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate?
The IUPAC name of [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate (CID 11040986) is [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate.
What is the SMILES notation for [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate?
The canonical SMILES for [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate is CC(=O)OC/C=C\[C@H](O)CO.
What is the InChIKey of [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate?
The InChIKey is PIPMLYHMLLDBTM-XDVGHUOJSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(9)11-4-2-3-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3/b3-2-/t7-/m0/s1.
What are the key properties of [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate?
[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate has a molecular weight of 160.17 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S)-4,5-dihydroxypent-2-enyl] acetate is sourced from PubChem (CID 11040986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).