methyl (Z,12R)-12-acetyloxyoctadec-9-enoate

C21H38O4 — CID 5354176

IUPACmethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1
InChIKeyCMOYPQWMTBSLJK-ACQXMXPUSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

About methyl (Z,12R)-12-acetyloxyoctadec-9-enoate

methyl (Z,12R)-12-acetyloxyoctadec-9-enoate (PubChem CID 5354176) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl (Z,12R)-12-acetyloxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
PubChem CID5354176
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1
InChIKeyCMOYPQWMTBSLJK-ACQXMXPUSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The IUPAC name of methyl (Z,12R)-12-acetyloxyoctadec-9-enoate (CID 5354176) is methyl (Z,12R)-12-acetyloxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The canonical SMILES for methyl (Z,12R)-12-acetyloxyoctadec-9-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The InChIKey is CMOYPQWMTBSLJK-ACQXMXPUSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1.
What are the key properties of methyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
methyl (Z,12R)-12-acetyloxyoctadec-9-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,12R)-12-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 5354176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).