hex-1-enyl 2-ethylhexanoate

C14H26O2 — CID 174161921

IUPAChex-1-enyl 2-ethylhexanoate
SMILESCCCCC=COC(=O)C(CC)CCCC
InChIInChI=1S/C14H26O2/c1-4-7-9-10-12-16-14(15)13(6-3)11-8-5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyVNOGXNGOJYAYGO-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.45
Rot. Bonds9

About hex-1-enyl 2-ethylhexanoate

hex-1-enyl 2-ethylhexanoate (PubChem CID 174161921) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is hex-1-enyl 2-ethylhexanoate.

Molecular Properties

Compound Namehex-1-enyl 2-ethylhexanoate
PubChem CID174161921
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namehex-1-enyl 2-ethylhexanoate
SMILESCCCCC=COC(=O)C(CC)CCCC
InChIInChI=1S/C14H26O2/c1-4-7-9-10-12-16-14(15)13(6-3)11-8-5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyVNOGXNGOJYAYGO-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.45
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 hex-1-enyl 2-ethylhexanoate?
The IUPAC name of hex-1-enyl 2-ethylhexanoate (CID 174161921) is hex-1-enyl 2-ethylhexanoate.
What is the SMILES notation for hex-1-enyl 2-ethylhexanoate?
The canonical SMILES for hex-1-enyl 2-ethylhexanoate is CCCCC=COC(=O)C(CC)CCCC.
What is the InChIKey of hex-1-enyl 2-ethylhexanoate?
The InChIKey is VNOGXNGOJYAYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-7-9-10-12-16-14(15)13(6-3)11-8-5-2/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of hex-1-enyl 2-ethylhexanoate?
hex-1-enyl 2-ethylhexanoate has a molecular weight of 226.36 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl 2-ethylhexanoate is sourced from PubChem (CID 174161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).