propyl non-8-enoate

C12H22O2 — CID 23466595

IUPACpropyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h3H,1,4-11H2,2H3
InChIKeyWKFLTJZNWJGTDE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds9

About propyl non-8-enoate

propyl non-8-enoate (PubChem CID 23466595) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is propyl non-8-enoate.

Molecular Properties

Compound Namepropyl non-8-enoate
PubChem CID23466595
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepropyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h3H,1,4-11H2,2H3
InChIKeyWKFLTJZNWJGTDE-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 propyl non-8-enoate?
The IUPAC name of propyl non-8-enoate (CID 23466595) is propyl non-8-enoate.
What is the SMILES notation for propyl non-8-enoate?
The canonical SMILES for propyl non-8-enoate is C=CCCCCCCC(=O)OCCC.
What is the InChIKey of propyl non-8-enoate?
The InChIKey is WKFLTJZNWJGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h3H,1,4-11H2,2H3.
What are the key properties of propyl non-8-enoate?
propyl non-8-enoate 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 propyl non-8-enoate is sourced from PubChem (CID 23466595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).