4-(3-non-1-enyloxiran-2-yl)butanoic acid

C15H26O3 — CID 54034613

IUPAC4-(3-non-1-enyloxiran-2-yl)butanoic acid
SMILESCCCCCCCC=CC1OC1CCCC(=O)O
InChIInChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-10-13-14(18-13)11-9-12-15(16)17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H,16,17)
InChIKeyLIAFJNSZUMJWAV-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.93
Rot. Bonds11

About 4-(3-non-1-enyloxiran-2-yl)butanoic acid

4-(3-non-1-enyloxiran-2-yl)butanoic acid (PubChem CID 54034613) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-(3-non-1-enyloxiran-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-non-1-enyloxiran-2-yl)butanoic acid
PubChem CID54034613
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-(3-non-1-enyloxiran-2-yl)butanoic acid
SMILESCCCCCCCC=CC1OC1CCCC(=O)O
InChIInChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-10-13-14(18-13)11-9-12-15(16)17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H,16,17)
InChIKeyLIAFJNSZUMJWAV-UHFFFAOYSA-N
XLogP3.93
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-non-1-enyloxiran-2-yl)butanoic acid?
The IUPAC name of 4-(3-non-1-enyloxiran-2-yl)butanoic acid (CID 54034613) is 4-(3-non-1-enyloxiran-2-yl)butanoic acid.
What is the SMILES notation for 4-(3-non-1-enyloxiran-2-yl)butanoic acid?
The canonical SMILES for 4-(3-non-1-enyloxiran-2-yl)butanoic acid is CCCCCCCC=CC1OC1CCCC(=O)O.
What is the InChIKey of 4-(3-non-1-enyloxiran-2-yl)butanoic acid?
The InChIKey is LIAFJNSZUMJWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-10-13-14(18-13)11-9-12-15(16)17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H,16,17).
What are the key properties of 4-(3-non-1-enyloxiran-2-yl)butanoic acid?
4-(3-non-1-enyloxiran-2-yl)butanoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-non-1-enyloxiran-2-yl)butanoic acid is sourced from PubChem (CID 54034613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).