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

C36H68O4 — CID 91864476

IUPAChexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O
InChIInChI=1S/C36H68O4/c1-4-6-8-10-11-12-13-14-15-16-19-22-25-29-33-39-36(38)32-28-24-21-18-17-20-23-27-31-35(40-34(3)37)30-26-9-7-5-2/h23,27,35H,4-22,24-26,28-33H2,1-3H3/b27-23-/t35-/m1/s1
InChIKeyRGNVKHVOMYVFJE-JCZPVMMZSA-N
MW564.94 g/mol
LogP11.59
Rot. Bonds31

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

hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate (PubChem CID 91864476) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate.

Molecular Properties

Compound Namehexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate
PubChem CID91864476
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Namehexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O
InChIInChI=1S/C36H68O4/c1-4-6-8-10-11-12-13-14-15-16-19-22-25-29-33-39-36(38)32-28-24-21-18-17-20-23-27-31-35(40-34(3)37)30-26-9-7-5-2/h23,27,35H,4-22,24-26,28-33H2,1-3H3/b27-23-/t35-/m1/s1
InChIKeyRGNVKHVOMYVFJE-JCZPVMMZSA-N
XLogP11.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.59
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 hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The IUPAC name of hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate (CID 91864476) is hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate.
What is the SMILES notation for hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The canonical SMILES for hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O.
What is the InChIKey of hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The InChIKey is RGNVKHVOMYVFJE-JCZPVMMZSA-N. The full InChI is InChI=1S/C36H68O4/c1-4-6-8-10-11-12-13-14-15-16-19-22-25-29-33-39-36(38)32-28-24-21-18-17-20-23-27-31-35(40-34(3)37)30-26-9-7-5-2/h23,27,35H,4-22,24-26,28-33H2,1-3H3/b27-23-/t35-/m1/s1.
What are the key properties of hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate has a molecular weight of 564.94 g/mol, XLogP of 11.59, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 91864476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).