prop-2-enyl octanoate

C11H20O2 — CID 20219

IUPACprop-2-enyl octanoate
SMILESC=CCOC(=O)CCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
InChIKeyPZGMUSDNQDCNAG-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About prop-2-enyl octanoate

prop-2-enyl octanoate (PubChem CID 20219) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is prop-2-enyl octanoate.

Molecular Properties

Compound Nameprop-2-enyl octanoate
PubChem CID20219
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameprop-2-enyl octanoate
SMILESC=CCOC(=O)CCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
InChIKeyPZGMUSDNQDCNAG-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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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Related Compounds

Allyl nonanoate
CID 61410
Allyl caproate
CID 31266
Allyl Heptanoate
CID 8878
Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Allyl 10-undecenoate
CID 61412
Ethyl 9-decenoate
CID 522255
2-Hexenyl octanoate, (E)-
CID 5365136
Hexanedioic acid, 1,6-di-2-propen-1-yl ester
CID 18139
Allyl decanoate
CID 93831
Allyl stearate
CID 80500
Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
CID 98156

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl octanoate?
The IUPAC name of prop-2-enyl octanoate (CID 20219) is prop-2-enyl octanoate.
What is the SMILES notation for prop-2-enyl octanoate?
The canonical SMILES for prop-2-enyl octanoate is C=CCOC(=O)CCCCCCC.
What is the InChIKey of prop-2-enyl octanoate?
The InChIKey is PZGMUSDNQDCNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of prop-2-enyl octanoate?
prop-2-enyl octanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl octanoate is sourced from PubChem (CID 20219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).