2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate

C38H74O3 — CID 87962722

IUPAC2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C38H74O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h23,28,36-37,39H,4-22,24-27,29-35H2,1-3H3/b28-23-/t36?,37-/m1/s1
InChIKeyWUIYTFWBQUCHJB-ZBTCRFMJSA-N
MW579.01 g/mol
LogP12.44
Rot. Bonds33

About 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate

2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87962722) has the molecular formula C38H74O3 and a molecular weight of 579.01 g/mol. Its IUPAC name is 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87962722
Molecular FormulaC38H74O3
Molecular Weight579.01 g/mol
Exact Mass578.56
IUPAC Name2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C38H74O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h23,28,36-37,39H,4-22,24-27,29-35H2,1-3H3/b28-23-/t36?,37-/m1/s1
InChIKeyWUIYTFWBQUCHJB-ZBTCRFMJSA-N
XLogP12.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 512.44
H-Bond Donors ≤ 51
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 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87962722) is 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is WUIYTFWBQUCHJB-ZBTCRFMJSA-N. The full InChI is InChI=1S/C38H74O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h23,28,36-37,39H,4-22,24-27,29-35H2,1-3H3/b28-23-/t36?,37-/m1/s1.
What are the key properties of 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 579.01 g/mol, XLogP of 12.44, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87962722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).