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

C12H16O5 — CID 87992310

IUPAC7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
SMILESC=C(C(=O)O)C(CCC=CC(=O)O)CC1CO1
InChIInChI=1S/C12H16O5/c1-8(12(15)16)9(6-10-7-17-10)4-2-3-5-11(13)14/h3,5,9-10H,1-2,4,6-7H2,(H,13,14)(H,15,16)
InChIKeyFBSJUSAZFNVQQH-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.45
Rot. Bonds8

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

7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid (PubChem CID 87992310) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid.

Molecular Properties

Compound Name7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
PubChem CID87992310
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
SMILESC=C(C(=O)O)C(CCC=CC(=O)O)CC1CO1
InChIInChI=1S/C12H16O5/c1-8(12(15)16)9(6-10-7-17-10)4-2-3-5-11(13)14/h3,5,9-10H,1-2,4,6-7H2,(H,13,14)(H,15,16)
InChIKeyFBSJUSAZFNVQQH-UHFFFAOYSA-N
XLogP1.45
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.45
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 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The IUPAC name of 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid (CID 87992310) is 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid.
What is the SMILES notation for 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The canonical SMILES for 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid is C=C(C(=O)O)C(CCC=CC(=O)O)CC1CO1.
What is the InChIKey of 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
The InChIKey is FBSJUSAZFNVQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(12(15)16)9(6-10-7-17-10)4-2-3-5-11(13)14/h3,5,9-10H,1-2,4,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid?
7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid has a molecular weight of 240.25 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid is sourced from PubChem (CID 87992310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).