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

C19H34O3 — CID 23624909

IUPACoxiran-2-ylmethyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-
InChIKeyFWEHVPCBXKCYHE-FPLPWBNLSA-N
MW310.48 g/mol
LogP5.19
Rot. Bonds15

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

oxiran-2-ylmethyl (Z)-hexadec-9-enoate (PubChem CID 23624909) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is oxiran-2-ylmethyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (Z)-hexadec-9-enoate
PubChem CID23624909
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameoxiran-2-ylmethyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-
InChIKeyFWEHVPCBXKCYHE-FPLPWBNLSA-N
XLogP5.19
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.19
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)-hexadec-9-enoate?
The IUPAC name of oxiran-2-ylmethyl (Z)-hexadec-9-enoate (CID 23624909) is oxiran-2-ylmethyl (Z)-hexadec-9-enoate.
What is the SMILES notation for oxiran-2-ylmethyl (Z)-hexadec-9-enoate?
The canonical SMILES for oxiran-2-ylmethyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (Z)-hexadec-9-enoate?
The InChIKey is FWEHVPCBXKCYHE-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-.
What are the key properties of oxiran-2-ylmethyl (Z)-hexadec-9-enoate?
oxiran-2-ylmethyl (Z)-hexadec-9-enoate has a molecular weight of 310.48 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 23624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).