8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

C18H32O4 — CID 5283016

IUPAC8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid
SMILESCCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKeyBWLQUNFALXKBSJ-BUHFOSPRSA-N
MW312.45 g/mol
LogP4.07
Rot. Bonds14

About 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid (PubChem CID 5283016) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid
PubChem CID5283016
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid
SMILESCCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKeyBWLQUNFALXKBSJ-BUHFOSPRSA-N
XLogP4.07
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid (CID 5283016) is 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid is CCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid?
The InChIKey is BWLQUNFALXKBSJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+.
What are the key properties of 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid?
8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid is sourced from PubChem (CID 5283016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).