2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid

C13H18O5 — CID 54027004

IUPAC2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid
SMILESC=C(CCCOC(=O)C(=C)CCC1CO1)C(=O)O
InChIInChI=1S/C13H18O5/c1-9(12(14)15)4-3-7-17-13(16)10(2)5-6-11-8-18-11/h11H,1-8H2,(H,14,15)
InChIKeyLCXBFSBQDZUVDU-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.69
Rot. Bonds9

About 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid

2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid (PubChem CID 54027004) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid.

Molecular Properties

Compound Name2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid
PubChem CID54027004
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid
SMILESC=C(CCCOC(=O)C(=C)CCC1CO1)C(=O)O
InChIInChI=1S/C13H18O5/c1-9(12(14)15)4-3-7-17-13(16)10(2)5-6-11-8-18-11/h11H,1-8H2,(H,14,15)
InChIKeyLCXBFSBQDZUVDU-UHFFFAOYSA-N
XLogP1.69
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid?
The IUPAC name of 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid (CID 54027004) is 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid.
What is the SMILES notation for 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid?
The canonical SMILES for 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid is C=C(CCCOC(=O)C(=C)CCC1CO1)C(=O)O.
What is the InChIKey of 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid?
The InChIKey is LCXBFSBQDZUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(12(14)15)4-3-7-17-13(16)10(2)5-6-11-8-18-11/h11H,1-8H2,(H,14,15).
What are the key properties of 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid?
2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid is sourced from PubChem (CID 54027004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).