hex-5-enyl hexanoate

C12H22O2 — CID 549099

IUPAChex-5-enyl hexanoate
SMILESC=CCCCCOC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3H,1,4-11H2,2H3
InChIKeyLTHBRQQXKACRAP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds9

About hex-5-enyl hexanoate

hex-5-enyl hexanoate (PubChem CID 549099) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hex-5-enyl hexanoate.

Molecular Properties

Compound Namehex-5-enyl hexanoate
PubChem CID549099
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehex-5-enyl hexanoate
SMILESC=CCCCCOC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3H,1,4-11H2,2H3
InChIKeyLTHBRQQXKACRAP-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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 hex-5-enyl hexanoate?
The IUPAC name of hex-5-enyl hexanoate (CID 549099) is hex-5-enyl hexanoate.
What is the SMILES notation for hex-5-enyl hexanoate?
The canonical SMILES for hex-5-enyl hexanoate is C=CCCCCOC(=O)CCCCC.
What is the InChIKey of hex-5-enyl hexanoate?
The InChIKey is LTHBRQQXKACRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3H,1,4-11H2,2H3.
What are the key properties of hex-5-enyl hexanoate?
hex-5-enyl hexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl hexanoate is sourced from PubChem (CID 549099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).