pent-2-enyl hexanoate

C11H20O2 — CID 536552

IUPACpent-2-enyl hexanoate
SMILESCCC=CCOC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyZZFNQLFGNVPSOG-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About pent-2-enyl hexanoate

pent-2-enyl hexanoate (PubChem CID 536552) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is pent-2-enyl hexanoate.

Molecular Properties

Compound Namepent-2-enyl hexanoate
PubChem CID536552
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepent-2-enyl hexanoate
SMILESCCC=CCOC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyZZFNQLFGNVPSOG-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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-2-enyl hexanoate?
The IUPAC name of pent-2-enyl hexanoate (CID 536552) is pent-2-enyl hexanoate.
What is the SMILES notation for pent-2-enyl hexanoate?
The canonical SMILES for pent-2-enyl hexanoate is CCC=CCOC(=O)CCCCC.
What is the InChIKey of pent-2-enyl hexanoate?
The InChIKey is ZZFNQLFGNVPSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3.
What are the key properties of pent-2-enyl hexanoate?
pent-2-enyl hexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enyl hexanoate is sourced from PubChem (CID 536552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).