[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate

C13H16O3 — CID 134930488

IUPAC[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
SMILESC=CC[C@H](O)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-7-12(14)10(2)16-13(15)11-8-5-4-6-9-11/h3-6,8-10,12,14H,1,7H2,2H3/t10-,12-/m0/s1
InChIKeyZJXHCJFHZUYNAX-JQWIXIFHSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds5

About [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate

[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate (PubChem CID 134930488) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
PubChem CID134930488
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
SMILESC=CC[C@H](O)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-7-12(14)10(2)16-13(15)11-8-5-4-6-9-11/h3-6,8-10,12,14H,1,7H2,2H3/t10-,12-/m0/s1
InChIKeyZJXHCJFHZUYNAX-JQWIXIFHSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate?
The IUPAC name of [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate (CID 134930488) is [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate is C=CC[C@H](O)[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate?
The InChIKey is ZJXHCJFHZUYNAX-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-7-12(14)10(2)16-13(15)11-8-5-4-6-9-11/h3-6,8-10,12,14H,1,7H2,2H3/t10-,12-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate?
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate is sourced from PubChem (CID 134930488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).