[(E)-1-acetyloxyoct-2-enyl] acetate

C12H20O4 — CID 88547351

IUPAC[(E)-1-acetyloxyoct-2-enyl] acetate
SMILESCCCCC/C=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(15-10(2)13)16-11(3)14/h8-9,12H,4-7H2,1-3H3/b9-8+
InChIKeyKHRXTSHKTOKVED-CMDGGOBGSA-N
MW228.29 g/mol
LogP2.58
Rot. Bonds7

About [(E)-1-acetyloxyoct-2-enyl] acetate

[(E)-1-acetyloxyoct-2-enyl] acetate (PubChem CID 88547351) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(E)-1-acetyloxyoct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxyoct-2-enyl] acetate
PubChem CID88547351
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(E)-1-acetyloxyoct-2-enyl] acetate
SMILESCCCCC/C=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(15-10(2)13)16-11(3)14/h8-9,12H,4-7H2,1-3H3/b9-8+
InChIKeyKHRXTSHKTOKVED-CMDGGOBGSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
(E)-1,1-diethoxydec-2-ene
CID 6437222
1,1-diethoxyundec-2-ene
CID 3018094
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(4Z,6R,7Z)-6-acetyloxytrideca-4,7-dienyl] 4-hydroxybutanoate
CID 102301736
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
1,1-dimethoxynon-2-ene
CID 71435649
1-acetyloxydec-5-enyl acetate
CID 86759751
ethyl 3-sulfanyldec-4-enoate
CID 54509011
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxyoct-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxyoct-2-enyl] acetate (CID 88547351) is [(E)-1-acetyloxyoct-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxyoct-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxyoct-2-enyl] acetate is CCCCC/C=C/C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxyoct-2-enyl] acetate?
The InChIKey is KHRXTSHKTOKVED-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(15-10(2)13)16-11(3)14/h8-9,12H,4-7H2,1-3H3/b9-8+.
What are the key properties of [(E)-1-acetyloxyoct-2-enyl] acetate?
[(E)-1-acetyloxyoct-2-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxyoct-2-enyl] acetate is sourced from PubChem (CID 88547351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).