8-(3-octyloxiran-2-yl)octanoic acid

C18H34O3 — CID 15868

IUPAC8-(3-octyloxiran-2-yl)octanoic acid
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKeyIMYZYCNQZDBZBQ-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.32
Rot. Bonds15

About 8-(3-octyloxiran-2-yl)octanoic acid

8-(3-octyloxiran-2-yl)octanoic acid (PubChem CID 15868) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 8-(3-octyloxiran-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(3-octyloxiran-2-yl)octanoic acid
PubChem CID15868
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name8-(3-octyloxiran-2-yl)octanoic acid
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKeyIMYZYCNQZDBZBQ-UHFFFAOYSA-N
XLogP5.32
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-octyloxiran-2-yl)octanoic acid?
The IUPAC name of 8-(3-octyloxiran-2-yl)octanoic acid (CID 15868) is 8-(3-octyloxiran-2-yl)octanoic acid.
What is the SMILES notation for 8-(3-octyloxiran-2-yl)octanoic acid?
The canonical SMILES for 8-(3-octyloxiran-2-yl)octanoic acid is CCCCCCCCC1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-(3-octyloxiran-2-yl)octanoic acid?
The InChIKey is IMYZYCNQZDBZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20).
What are the key properties of 8-(3-octyloxiran-2-yl)octanoic acid?
8-(3-octyloxiran-2-yl)octanoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-octyloxiran-2-yl)octanoic acid is sourced from PubChem (CID 15868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).