oxiran-2-ylmethyl (Z)-octadec-9-enoate

C21H38O3 — CID 5354568

IUPACoxiran-2-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyVWYIWOYBERNXLX-KTKRTIGZSA-N
MW338.53 g/mol
LogP5.97
Rot. Bonds17

About oxiran-2-ylmethyl (Z)-octadec-9-enoate

oxiran-2-ylmethyl (Z)-octadec-9-enoate (PubChem CID 5354568) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is oxiran-2-ylmethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (Z)-octadec-9-enoate
PubChem CID5354568
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nameoxiran-2-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyVWYIWOYBERNXLX-KTKRTIGZSA-N
XLogP5.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
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 oxiran-2-ylmethyl (Z)-octadec-9-enoate?
The IUPAC name of oxiran-2-ylmethyl (Z)-octadec-9-enoate (CID 5354568) is oxiran-2-ylmethyl (Z)-octadec-9-enoate.
What is the SMILES notation for oxiran-2-ylmethyl (Z)-octadec-9-enoate?
The canonical SMILES for oxiran-2-ylmethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (Z)-octadec-9-enoate?
The InChIKey is VWYIWOYBERNXLX-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of oxiran-2-ylmethyl (Z)-octadec-9-enoate?
oxiran-2-ylmethyl (Z)-octadec-9-enoate has a molecular weight of 338.53 g/mol, XLogP of 5.97, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5354568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).