2-(2-oxocyclooctyl)prop-2-enyl acetate

C13H20O3 — CID 15355961

IUPAC2-(2-oxocyclooctyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C1CCCCCCC1=O
InChIInChI=1S/C13H20O3/c1-10(9-16-11(2)14)12-7-5-3-4-6-8-13(12)15/h12H,1,3-9H2,2H3
InChIKeyWVYCPNDIDZQQRP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-oxocyclooctyl)prop-2-enyl acetate

2-(2-oxocyclooctyl)prop-2-enyl acetate (PubChem CID 15355961) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-oxocyclooctyl)prop-2-enyl acetate.

Molecular Properties

Compound Name2-(2-oxocyclooctyl)prop-2-enyl acetate
PubChem CID15355961
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2-oxocyclooctyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C1CCCCCCC1=O
InChIInChI=1S/C13H20O3/c1-10(9-16-11(2)14)12-7-5-3-4-6-8-13(12)15/h12H,1,3-9H2,2H3
InChIKeyWVYCPNDIDZQQRP-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
3-Methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
CID 318799
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
[2-Methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate
CID 15437846
Methyl 6,8,8-trimethyl-2-methylidene-4-oxononanoate
CID 132488332
ethyl (4R)-4-ethyl-2-methylidenehexadecanoate
CID 134850490
(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
CID 134987340
(4s,5s)-12-Acetoxygermacrone
CID 156025410
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
CID 162408150
Ethyl 4-methyl-2-methylidenehenicosanoate
CID 575188
Ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
CID 10081849

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclooctyl)prop-2-enyl acetate?
The IUPAC name of 2-(2-oxocyclooctyl)prop-2-enyl acetate (CID 15355961) is 2-(2-oxocyclooctyl)prop-2-enyl acetate.
What is the SMILES notation for 2-(2-oxocyclooctyl)prop-2-enyl acetate?
The canonical SMILES for 2-(2-oxocyclooctyl)prop-2-enyl acetate is C=C(COC(C)=O)C1CCCCCCC1=O.
What is the InChIKey of 2-(2-oxocyclooctyl)prop-2-enyl acetate?
The InChIKey is WVYCPNDIDZQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(9-16-11(2)14)12-7-5-3-4-6-8-13(12)15/h12H,1,3-9H2,2H3.
What are the key properties of 2-(2-oxocyclooctyl)prop-2-enyl acetate?
2-(2-oxocyclooctyl)prop-2-enyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclooctyl)prop-2-enyl acetate is sourced from PubChem (CID 15355961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).