5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid

C13H18O6 — CID 54065938

IUPAC5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid
SMILESC=C(CCC(C)OC(=O)C(=C)CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18O6/c1-8(12(16)17)4-6-10(3)19-13(18)9(2)5-7-11(14)15/h10H,1-2,4-7H2,3H3,(H,14,15)(H,16,17)
InChIKeyMCZBWEJSVWHZBG-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.76
Rot. Bonds9

About 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid

5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid (PubChem CID 54065938) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid
PubChem CID54065938
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid
SMILESC=C(CCC(C)OC(=O)C(=C)CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18O6/c1-8(12(16)17)4-6-10(3)19-13(18)9(2)5-7-11(14)15/h10H,1-2,4-7H2,3H3,(H,14,15)(H,16,17)
InChIKeyMCZBWEJSVWHZBG-UHFFFAOYSA-N
XLogP1.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid?
The IUPAC name of 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid (CID 54065938) is 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid.
What is the SMILES notation for 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid?
The canonical SMILES for 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid is C=C(CCC(C)OC(=O)C(=C)CCC(=O)O)C(=O)O.
What is the InChIKey of 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid?
The InChIKey is MCZBWEJSVWHZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(12(16)17)4-6-10(3)19-13(18)9(2)5-7-11(14)15/h10H,1-2,4-7H2,3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid?
5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid is sourced from PubChem (CID 54065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).