[(Z)-2-hydroxyhex-1-enyl] benzoate

C13H16O3 — CID 153325753

IUPAC[(Z)-2-hydroxyhex-1-enyl] benzoate
SMILESCCCC/C(O)=C/OC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-9-12(14)10-16-13(15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3/b12-10-
InChIKeyLUDWQEPEHLMUTL-BENRWUELSA-N
MW220.27 g/mol
LogP3.43
Rot. Bonds5

About [(Z)-2-hydroxyhex-1-enyl] benzoate

[(Z)-2-hydroxyhex-1-enyl] benzoate (PubChem CID 153325753) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(Z)-2-hydroxyhex-1-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-2-hydroxyhex-1-enyl] benzoate
PubChem CID153325753
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(Z)-2-hydroxyhex-1-enyl] benzoate
SMILESCCCC/C(O)=C/OC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-9-12(14)10-16-13(15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3/b12-10-
InChIKeyLUDWQEPEHLMUTL-BENRWUELSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-enyl benzoate
CID 10487501
methyl benzoate;pentane
CID 142510193
(111C)butyl benzoate
CID 11994383
ethane;1-phenylpentan-1-one
CID 143728184
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
benzenecarboperoxoic acid;propane
CID 87106834
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
methyl benzoate;undecan-6-one
CID 174958584
(4-pentanoylphenyl) benzoate
CID 175812207
1,1-diphenylhept-1-en-3-one
CID 69091035

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxyhex-1-enyl] benzoate?
The IUPAC name of [(Z)-2-hydroxyhex-1-enyl] benzoate (CID 153325753) is [(Z)-2-hydroxyhex-1-enyl] benzoate.
What is the SMILES notation for [(Z)-2-hydroxyhex-1-enyl] benzoate?
The canonical SMILES for [(Z)-2-hydroxyhex-1-enyl] benzoate is CCCC/C(O)=C/OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-hydroxyhex-1-enyl] benzoate?
The InChIKey is LUDWQEPEHLMUTL-BENRWUELSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-9-12(14)10-16-13(15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3/b12-10-.
What are the key properties of [(Z)-2-hydroxyhex-1-enyl] benzoate?
[(Z)-2-hydroxyhex-1-enyl] benzoate has a molecular weight of 220.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxyhex-1-enyl] benzoate is sourced from PubChem (CID 153325753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).