(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid

C13H20O6 — CID 134897644

IUPAC(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
SMILESCOC(=O)C(CCC/C=C/CCC(=O)O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-18-12(16)10(13(17)19-2)8-6-4-3-5-7-9-11(14)15/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyUOXOGOHYOCQUAD-HWKANZROSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds9

About (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid

(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid (PubChem CID 134897644) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid.

Molecular Properties

Compound Name(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
PubChem CID134897644
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
SMILESCOC(=O)C(CCC/C=C/CCC(=O)O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-18-12(16)10(13(17)19-2)8-6-4-3-5-7-9-11(14)15/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyUOXOGOHYOCQUAD-HWKANZROSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid?
The IUPAC name of (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid (CID 134897644) is (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid.
What is the SMILES notation for (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid?
The canonical SMILES for (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid is COC(=O)C(CCC/C=C/CCC(=O)O)C(=O)OC.
What is the InChIKey of (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid?
The InChIKey is UOXOGOHYOCQUAD-HWKANZROSA-N. The full InChI is InChI=1S/C13H20O6/c1-18-12(16)10(13(17)19-2)8-6-4-3-5-7-9-11(14)15/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid?
(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid is sourced from PubChem (CID 134897644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).