2-methylidene-7-(oxiran-2-yl)heptanoic acid

C10H16O3 — CID 57153387

IUPAC2-methylidene-7-(oxiran-2-yl)heptanoic acid
SMILESC=C(CCCCCC1CO1)C(=O)O
InChIInChI=1S/C10H16O3/c1-8(10(11)12)5-3-2-4-6-9-7-13-9/h9H,1-7H2,(H,11,12)
InChIKeyVYBWFVHBQFIWDF-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.98
Rot. Bonds7

About 2-methylidene-7-(oxiran-2-yl)heptanoic acid

2-methylidene-7-(oxiran-2-yl)heptanoic acid (PubChem CID 57153387) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-methylidene-7-(oxiran-2-yl)heptanoic acid.

Molecular Properties

Compound Name2-methylidene-7-(oxiran-2-yl)heptanoic acid
PubChem CID57153387
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-methylidene-7-(oxiran-2-yl)heptanoic acid
SMILESC=C(CCCCCC1CO1)C(=O)O
InChIInChI=1S/C10H16O3/c1-8(10(11)12)5-3-2-4-6-9-7-13-9/h9H,1-7H2,(H,11,12)
InChIKeyVYBWFVHBQFIWDF-UHFFFAOYSA-N
XLogP1.98
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylidene-7-(oxiran-2-yl)heptanoic acid?
The IUPAC name of 2-methylidene-7-(oxiran-2-yl)heptanoic acid (CID 57153387) is 2-methylidene-7-(oxiran-2-yl)heptanoic acid.
What is the SMILES notation for 2-methylidene-7-(oxiran-2-yl)heptanoic acid?
The canonical SMILES for 2-methylidene-7-(oxiran-2-yl)heptanoic acid is C=C(CCCCCC1CO1)C(=O)O.
What is the InChIKey of 2-methylidene-7-(oxiran-2-yl)heptanoic acid?
The InChIKey is VYBWFVHBQFIWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(10(11)12)5-3-2-4-6-9-7-13-9/h9H,1-7H2,(H,11,12).
What are the key properties of 2-methylidene-7-(oxiran-2-yl)heptanoic acid?
2-methylidene-7-(oxiran-2-yl)heptanoic acid has a molecular weight of 184.23 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-7-(oxiran-2-yl)heptanoic acid is sourced from PubChem (CID 57153387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).