[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate

C14H22O4 — CID 11219011

IUPAC[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
SMILESCCC/C(=C/COCC/C=C/C(C)=O)OC(C)=O
InChIInChI=1S/C14H22O4/c1-4-7-14(18-13(3)16)9-11-17-10-6-5-8-12(2)15/h5,8-9H,4,6-7,10-11H2,1-3H3/b8-5+,14-9-
InChIKeyAISVUVWYEHSNOX-AYPDRCFHSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds9

About [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate

[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate (PubChem CID 11219011) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
PubChem CID11219011
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
SMILESCCC/C(=C/COCC/C=C/C(C)=O)OC(C)=O
InChIInChI=1S/C14H22O4/c1-4-7-14(18-13(3)16)9-11-17-10-6-5-8-12(2)15/h5,8-9H,4,6-7,10-11H2,1-3H3/b8-5+,14-9-
InChIKeyAISVUVWYEHSNOX-AYPDRCFHSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate with MolForge

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Related Compounds

3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Butyl hex-2-enoate
CID 575426
Butyl (2E)-2-hexenoate
CID 5370502
(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
CID 134157703
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
(E)-2-Hexenyl (E)-2-hexenoate
CID 5369062
Umuravumbolide
CID 11161084
2-Hexenoic acid, 3-hexenyl ester, (?,E)-
CID 21162909
2-Hexenoic acid, 3-hexenyl ester, (?,Z)-
CID 44145844
[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 101125555
1,9-Diethyl (2E,7E)-nona-2,7-dienedioate
CID 10999125

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate?
The IUPAC name of [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate (CID 11219011) is [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate.
What is the SMILES notation for [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate?
The canonical SMILES for [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate is CCC/C(=C/COCC/C=C/C(C)=O)OC(C)=O.
What is the InChIKey of [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate?
The InChIKey is AISVUVWYEHSNOX-AYPDRCFHSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-7-14(18-13(3)16)9-11-17-10-6-5-8-12(2)15/h5,8-9H,4,6-7,10-11H2,1-3H3/b8-5+,14-9-.
What are the key properties of [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate?
[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate is sourced from PubChem (CID 11219011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).