8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid

C18H32O3 — CID 5283018

IUPAC8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid
SMILESCCCCC/C=C/CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+
InChIKeyFBUKMFOXMZRGRB-JXMROGBWSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds14

About 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid

8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid (PubChem CID 5283018) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid
PubChem CID5283018
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid
SMILESCCCCC/C=C/CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+
InChIKeyFBUKMFOXMZRGRB-JXMROGBWSA-N
XLogP5.10
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.10
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 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid (CID 5283018) is 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid is CCCCC/C=C/CC1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid?
The InChIKey is FBUKMFOXMZRGRB-JXMROGBWSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+.
What are the key properties of 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid?
8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid is sourced from PubChem (CID 5283018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).