8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid

C18H30O4 — CID 137399222

IUPAC8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid
SMILESCCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,16,18H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-
InChIKeyKNJVAURHORWMMN-XFXZXTDPSA-N
MW310.43 g/mol
LogP4.27
Rot. Bonds14

About 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid

8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid (PubChem CID 137399222) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid
PubChem CID137399222
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid
SMILESCCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,16,18H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-
InChIKeyKNJVAURHORWMMN-XFXZXTDPSA-N
XLogP4.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid (CID 137399222) is 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid is CCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid?
The InChIKey is KNJVAURHORWMMN-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,16,18H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-.
What are the key properties of 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid?
8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid is sourced from PubChem (CID 137399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).