(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid

C13H20O5 — CID 58435677

IUPAC(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)C(=O)O
InChIInChI=1S/C13H20O5/c1-3-4-9-18-12(15)8-7-11(14)6-5-10(2)13(16)17/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)/b8-7+
InChIKeyGWOARFWNUCCQHS-BQYQJAHWSA-N
MW256.30 g/mol
LogP1.96
Rot. Bonds9

About (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid

(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid (PubChem CID 58435677) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid.

Molecular Properties

Compound Name(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid
PubChem CID58435677
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)C(=O)O
InChIInChI=1S/C13H20O5/c1-3-4-9-18-12(15)8-7-11(14)6-5-10(2)13(16)17/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)/b8-7+
InChIKeyGWOARFWNUCCQHS-BQYQJAHWSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid?
The IUPAC name of (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid (CID 58435677) is (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid.
What is the SMILES notation for (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid?
The canonical SMILES for (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid is CCCCOC(=O)/C=C/C(=O)CCC(C)C(=O)O.
What is the InChIKey of (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid?
The InChIKey is GWOARFWNUCCQHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-4-9-18-12(15)8-7-11(14)6-5-10(2)13(16)17/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)/b8-7+.
What are the key properties of (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid?
(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid is sourced from PubChem (CID 58435677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).