pent-4-enyl hexanoate

C11H20O2 — CID 549276

IUPACpent-4-enyl hexanoate
SMILESC=CCCCOC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h4H,2-3,5-10H2,1H3
InChIKeyKYVZSXSMBHODIC-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About pent-4-enyl hexanoate

pent-4-enyl hexanoate (PubChem CID 549276) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is pent-4-enyl hexanoate.

Molecular Properties

Compound Namepent-4-enyl hexanoate
PubChem CID549276
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepent-4-enyl hexanoate
SMILESC=CCCCOC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h4H,2-3,5-10H2,1H3
InChIKeyKYVZSXSMBHODIC-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl hexanoate?
The IUPAC name of pent-4-enyl hexanoate (CID 549276) is pent-4-enyl hexanoate.
What is the SMILES notation for pent-4-enyl hexanoate?
The canonical SMILES for pent-4-enyl hexanoate is C=CCCCOC(=O)CCCCC.
What is the InChIKey of pent-4-enyl hexanoate?
The InChIKey is KYVZSXSMBHODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of pent-4-enyl hexanoate?
pent-4-enyl hexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl hexanoate is sourced from PubChem (CID 549276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).