pent-1-enyl hexanoate

C11H20O2 — CID 54364167

IUPACpent-1-enyl hexanoate
SMILESCCCC=COC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyUOPCTSWVGSBTNF-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.42
Rot. Bonds7

About pent-1-enyl hexanoate

pent-1-enyl hexanoate (PubChem CID 54364167) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is pent-1-enyl hexanoate.

Molecular Properties

Compound Namepent-1-enyl hexanoate
PubChem CID54364167
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepent-1-enyl hexanoate
SMILESCCCC=COC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyUOPCTSWVGSBTNF-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-1-enyl hexanoate?
The IUPAC name of pent-1-enyl hexanoate (CID 54364167) is pent-1-enyl hexanoate.
What is the SMILES notation for pent-1-enyl hexanoate?
The canonical SMILES for pent-1-enyl hexanoate is CCCC=COC(=O)CCCCC.
What is the InChIKey of pent-1-enyl hexanoate?
The InChIKey is UOPCTSWVGSBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of pent-1-enyl hexanoate?
pent-1-enyl hexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-enyl hexanoate is sourced from PubChem (CID 54364167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).