ethyl dec-9-enoate

C12H22O2 — CID 522255

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

About ethyl dec-9-enoate

ethyl dec-9-enoate (PubChem CID 522255) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl dec-9-enoate.

Molecular Properties

Compound Nameethyl dec-9-enoate
PubChem CID522255
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3
InChIKeyBKOJTZORTHALGP-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'}

Analyze ethyl dec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl dec-9-enoate?
The IUPAC name of ethyl dec-9-enoate (CID 522255) is ethyl dec-9-enoate.
What is the SMILES notation for ethyl dec-9-enoate?
The canonical SMILES for ethyl dec-9-enoate is C=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl dec-9-enoate?
The InChIKey is BKOJTZORTHALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3.
What are the key properties of ethyl dec-9-enoate?
ethyl dec-9-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 ethyl dec-9-enoate is sourced from PubChem (CID 522255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).