ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate

C13H20O5 — CID 10491279

IUPACethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)C(=O)COC(C)=O
InChIInChI=1S/C13H20O5/c1-4-17-13(16)8-6-5-7-10(2)12(15)9-18-11(3)14/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyUNVHNZZIVPWDTB-SOFGYWHQSA-N
MW256.30 g/mol
LogP1.65
Rot. Bonds8

About ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate

ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate (PubChem CID 10491279) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
PubChem CID10491279
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)C(=O)COC(C)=O
InChIInChI=1S/C13H20O5/c1-4-17-13(16)8-6-5-7-10(2)12(15)9-18-11(3)14/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyUNVHNZZIVPWDTB-SOFGYWHQSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate?
The IUPAC name of ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate (CID 10491279) is ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate is CCOC(=O)/C=C/CCC(C)C(=O)COC(C)=O.
What is the InChIKey of ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate?
The InChIKey is UNVHNZZIVPWDTB-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-13(16)8-6-5-7-10(2)12(15)9-18-11(3)14/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate?
ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 10491279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).