5-hydroxypent-1-en-3-yl benzoate

C12H14O3 — CID 14375637

IUPAC5-hydroxypent-1-en-3-yl benzoate
SMILESC=CC(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2
InChIKeyLPNCISNDGBLFNV-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds5

About 5-hydroxypent-1-en-3-yl benzoate

5-hydroxypent-1-en-3-yl benzoate (PubChem CID 14375637) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-hydroxypent-1-en-3-yl benzoate.

Molecular Properties

Compound Name5-hydroxypent-1-en-3-yl benzoate
PubChem CID14375637
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-hydroxypent-1-en-3-yl benzoate
SMILESC=CC(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2
InChIKeyLPNCISNDGBLFNV-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
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

(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
1-hydroxypentan-3-yl benzoate
CID 66896563
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
1-cyanoprop-2-enyl benzoate
CID 13229624
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypent-1-en-3-yl benzoate?
The IUPAC name of 5-hydroxypent-1-en-3-yl benzoate (CID 14375637) is 5-hydroxypent-1-en-3-yl benzoate.
What is the SMILES notation for 5-hydroxypent-1-en-3-yl benzoate?
The canonical SMILES for 5-hydroxypent-1-en-3-yl benzoate is C=CC(CCO)OC(=O)c1ccccc1.
What is the InChIKey of 5-hydroxypent-1-en-3-yl benzoate?
The InChIKey is LPNCISNDGBLFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2.
What are the key properties of 5-hydroxypent-1-en-3-yl benzoate?
5-hydroxypent-1-en-3-yl benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypent-1-en-3-yl benzoate is sourced from PubChem (CID 14375637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).