2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate

C23H42O5 — CID 5354167

IUPAC2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCOC)OC(C)=O
InChIInChI=1S/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3/b14-11-/t22-/m1/s1
InChIKeyBJJRVZBBFAXWGR-QOYCNBSOSA-N
MW398.58 g/mol
LogP5.76
Rot. Bonds19

About 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate

2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate (PubChem CID 5354167) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
PubChem CID5354167
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCOC)OC(C)=O
InChIInChI=1S/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3/b14-11-/t22-/m1/s1
InChIKeyBJJRVZBBFAXWGR-QOYCNBSOSA-N
XLogP5.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The IUPAC name of 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate (CID 5354167) is 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate.
What is the SMILES notation for 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The canonical SMILES for 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCOC)OC(C)=O.
What is the InChIKey of 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The InChIKey is BJJRVZBBFAXWGR-QOYCNBSOSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3/b14-11-/t22-/m1/s1.
What are the key properties of 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate has a molecular weight of 398.58 g/mol, XLogP of 5.76, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z,12R)-12-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 5354167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).