(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane

C21H40O2 — CID 53488097

IUPAC(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H]1CO1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1
InChIKeyDDHJMUWKDMGQFH-YUQDSPFASA-N
MW324.55 g/mol
LogP6.44
Rot. Bonds18

About (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane

(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane (PubChem CID 53488097) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane
PubChem CID53488097
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H]1CO1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1
InChIKeyDDHJMUWKDMGQFH-YUQDSPFASA-N
XLogP6.44
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane (CID 53488097) is (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane is CCCCCCCC/C=C\CCCCCCCCOC[C@H]1CO1.
What is the InChIKey of (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane?
The InChIKey is DDHJMUWKDMGQFH-YUQDSPFASA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1.
What are the key properties of (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane?
(2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane has a molecular weight of 324.55 g/mol, XLogP of 6.44, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-octadec-9-enoxy]methyl]oxirane is sourced from PubChem (CID 53488097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).