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

C23H42O3 — CID 5354270

IUPACoxolan-2-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(24)26-21-22-18-17-20-25-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyGIPDEPRRXIBGNF-KTKRTIGZSA-N
MW366.59 g/mol
LogP6.75
Rot. Bonds17

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

oxolan-2-ylmethyl (Z)-octadec-9-enoate (PubChem CID 5354270) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is oxolan-2-ylmethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (Z)-octadec-9-enoate
PubChem CID5354270
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameoxolan-2-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(24)26-21-22-18-17-20-25-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyGIPDEPRRXIBGNF-KTKRTIGZSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.75
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'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (Z)-octadec-9-enoate?
The IUPAC name of oxolan-2-ylmethyl (Z)-octadec-9-enoate (CID 5354270) is oxolan-2-ylmethyl (Z)-octadec-9-enoate.
What is the SMILES notation for oxolan-2-ylmethyl (Z)-octadec-9-enoate?
The canonical SMILES for oxolan-2-ylmethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl (Z)-octadec-9-enoate?
The InChIKey is GIPDEPRRXIBGNF-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(24)26-21-22-18-17-20-25-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of oxolan-2-ylmethyl (Z)-octadec-9-enoate?
oxolan-2-ylmethyl (Z)-octadec-9-enoate has a molecular weight of 366.59 g/mol, XLogP of 6.75, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).