2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid

C13H18O5 — CID 87785055

IUPAC2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
SMILESC=C(C(=O)O)C(CCC=C(C)C(=O)O)CC1CO1
InChIInChI=1S/C13H18O5/c1-8(12(14)15)4-3-5-10(6-11-7-18-11)9(2)13(16)17/h4,10-11H,2-3,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOMQDUGZZVUYAIQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.84
Rot. Bonds8

About 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid

2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid (PubChem CID 87785055) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid.

Molecular Properties

Compound Name2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
PubChem CID87785055
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
SMILESC=C(C(=O)O)C(CCC=C(C)C(=O)O)CC1CO1
InChIInChI=1S/C13H18O5/c1-8(12(14)15)4-3-5-10(6-11-7-18-11)9(2)13(16)17/h4,10-11H,2-3,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOMQDUGZZVUYAIQ-UHFFFAOYSA-N
XLogP1.84
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The IUPAC name of 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid (CID 87785055) is 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid.
What is the SMILES notation for 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The canonical SMILES for 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid is C=C(C(=O)O)C(CCC=C(C)C(=O)O)CC1CO1.
What is the InChIKey of 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The InChIKey is OMQDUGZZVUYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(12(14)15)4-3-5-10(6-11-7-18-11)9(2)13(16)17/h4,10-11H,2-3,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid has a molecular weight of 254.28 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid is sourced from PubChem (CID 87785055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).