1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

C24H46O4 — CID 87553035

IUPAC1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C24H46O4/c1-5-7-8-15-18-22(25)19-16-13-11-9-10-12-14-17-20-23(26)28-24(6-2)27-21(3)4/h13,16,21-22,24-25H,5-12,14-15,17-20H2,1-4H3/b16-13-/t22-,24?/m1/s1
InChIKeyPUCMMBZUXWPMGJ-XCIVQJBISA-N
MW398.63 g/mol
LogP6.70
Rot. Bonds19

About 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87553035) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87553035
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C24H46O4/c1-5-7-8-15-18-22(25)19-16-13-11-9-10-12-14-17-20-23(26)28-24(6-2)27-21(3)4/h13,16,21-22,24-25H,5-12,14-15,17-20H2,1-4H3/b16-13-/t22-,24?/m1/s1
InChIKeyPUCMMBZUXWPMGJ-XCIVQJBISA-N
XLogP6.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxypropyl (Z)-octadec-9-enoate
CID 87553382
1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553530
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87479246
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
1-propan-2-yloxypropyl hexadecanoate
CID 20514421
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87553035) is 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OC(C)C.
What is the InChIKey of 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is PUCMMBZUXWPMGJ-XCIVQJBISA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-8-15-18-22(25)19-16-13-11-9-10-12-14-17-20-23(26)28-24(6-2)27-21(3)4/h13,16,21-22,24-25H,5-12,14-15,17-20H2,1-4H3/b16-13-/t22-,24?/m1/s1.
What are the key properties of 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 398.63 g/mol, XLogP of 6.70, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87553035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).