8-oxonon-1-en-4-yl prop-2-enoate

C12H18O3 — CID 76511520

IUPAC8-oxonon-1-en-4-yl prop-2-enoate
SMILESC=CCC(CCCC(C)=O)OC(=O)C=C
InChIInChI=1S/C12H18O3/c1-4-7-11(15-12(14)5-2)9-6-8-10(3)13/h4-5,11H,1-2,6-9H2,3H3
InChIKeyBNAHSURWFIJUJB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds8

About 8-oxonon-1-en-4-yl prop-2-enoate

8-oxonon-1-en-4-yl prop-2-enoate (PubChem CID 76511520) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 8-oxonon-1-en-4-yl prop-2-enoate.

Molecular Properties

Compound Name8-oxonon-1-en-4-yl prop-2-enoate
PubChem CID76511520
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name8-oxonon-1-en-4-yl prop-2-enoate
SMILESC=CCC(CCCC(C)=O)OC(=O)C=C
InChIInChI=1S/C12H18O3/c1-4-7-11(15-12(14)5-2)9-6-8-10(3)13/h4-5,11H,1-2,6-9H2,3H3
InChIKeyBNAHSURWFIJUJB-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxonon-1-en-4-yl prop-2-enoate?
The IUPAC name of 8-oxonon-1-en-4-yl prop-2-enoate (CID 76511520) is 8-oxonon-1-en-4-yl prop-2-enoate.
What is the SMILES notation for 8-oxonon-1-en-4-yl prop-2-enoate?
The canonical SMILES for 8-oxonon-1-en-4-yl prop-2-enoate is C=CCC(CCCC(C)=O)OC(=O)C=C.
What is the InChIKey of 8-oxonon-1-en-4-yl prop-2-enoate?
The InChIKey is BNAHSURWFIJUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-7-11(15-12(14)5-2)9-6-8-10(3)13/h4-5,11H,1-2,6-9H2,3H3.
What are the key properties of 8-oxonon-1-en-4-yl prop-2-enoate?
8-oxonon-1-en-4-yl prop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxonon-1-en-4-yl prop-2-enoate is sourced from PubChem (CID 76511520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).