9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid

C13H20O6 — CID 23652017

IUPAC9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid
SMILESC=C(C(=O)O)C(CCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O6/c1-9(12(15)16)10(13(17)19-3)7-5-4-6-8-11(14)18-2/h10H,1,4-8H2,2-3H3,(H,15,16)
InChIKeyUYOJPIPBTQKANX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds9

About 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid

9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid (PubChem CID 23652017) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid.

Molecular Properties

Compound Name9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid
PubChem CID23652017
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid
SMILESC=C(C(=O)O)C(CCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O6/c1-9(12(15)16)10(13(17)19-3)7-5-4-6-8-11(14)18-2/h10H,1,4-8H2,2-3H3,(H,15,16)
InChIKeyUYOJPIPBTQKANX-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid?
The IUPAC name of 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid (CID 23652017) is 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid.
What is the SMILES notation for 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid?
The canonical SMILES for 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid is C=C(C(=O)O)C(CCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid?
The InChIKey is UYOJPIPBTQKANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(12(15)16)10(13(17)19-3)7-5-4-6-8-11(14)18-2/h10H,1,4-8H2,2-3H3,(H,15,16).
What are the key properties of 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid?
9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic 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 9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid is sourced from PubChem (CID 23652017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).