7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid

C11H16O6 — CID 23651872

IUPAC7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid
SMILESC=C(C(=O)O)C(CCCC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14)
InChIKeyMDFIHAYHEBXNCC-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.76
Rot. Bonds7

About 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid

7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid (PubChem CID 23651872) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid
PubChem CID23651872
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid
SMILESC=C(C(=O)O)C(CCCC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14)
InChIKeyMDFIHAYHEBXNCC-UHFFFAOYSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid?
The IUPAC name of 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid (CID 23651872) is 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid.
What is the SMILES notation for 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid?
The canonical SMILES for 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid is C=C(C(=O)O)C(CCCC(=O)OC)C(=O)OC.
What is the InChIKey of 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid?
The InChIKey is MDFIHAYHEBXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14).
What are the key properties of 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid?
7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid is sourced from PubChem (CID 23651872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).