hex-5-enyl benzoate

C13H15O2+ — CID 22088320

IUPAChex-5-enyl benzoate
SMILES[H]/[C+]=C/CCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H15O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h1-2,5-7,9-10H,3-4,8,11H2/q+1
InChIKeyKHNULGOSNMQWAQ-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.00
Rot. Bonds6

About hex-5-enyl benzoate

hex-5-enyl benzoate (PubChem CID 22088320) has the molecular formula C13H15O2+ and a molecular weight of 203.26 g/mol. Its IUPAC name is hex-5-enyl benzoate.

Molecular Properties

Compound Namehex-5-enyl benzoate
PubChem CID22088320
Molecular FormulaC13H15O2+
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Namehex-5-enyl benzoate
SMILES[H]/[C+]=C/CCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H15O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h1-2,5-7,9-10H,3-4,8,11H2/q+1
InChIKeyKHNULGOSNMQWAQ-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze hex-5-enyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-oxopentyl benzoate
CID 569875
20-oxoicos-10-enyl benzoate
CID 168984683
[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
methanol;pentyl benzoate
CID 175222419
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
(111C)butyl benzoate
CID 11994383
CID 172820816
CID 172820816
4,4-dichlorobutyl benzoate
CID 154188373
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl benzoate?
The IUPAC name of hex-5-enyl benzoate (CID 22088320) is hex-5-enyl benzoate.
What is the SMILES notation for hex-5-enyl benzoate?
The canonical SMILES for hex-5-enyl benzoate is [H]/[C+]=C/CCCCOC(=O)c1ccccc1.
What is the InChIKey of hex-5-enyl benzoate?
The InChIKey is KHNULGOSNMQWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h1-2,5-7,9-10H,3-4,8,11H2/q+1.
What are the key properties of hex-5-enyl benzoate?
hex-5-enyl benzoate has a molecular weight of 203.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl benzoate is sourced from PubChem (CID 22088320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).