16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid

C32H58O5 — CID 91323012

IUPAC16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
SMILESCCCCC(O)CC=CCCCCCCCC(=O)OCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C32H58O5/c1-2-3-25-30(33)26-21-17-13-10-11-15-19-23-28-32(36)37-29-24-20-16-12-8-6-4-5-7-9-14-18-22-27-31(34)35/h4,6,17,21,30,33H,2-3,5,7-16,18-20,22-29H2,1H3,(H,34,35)
InChIKeyMBLBIRMWRCRHFF-UHFFFAOYSA-N
MW522.81 g/mol
LogP9.08
Rot. Bonds28

About 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid

16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid (PubChem CID 91323012) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid.

Molecular Properties

Compound Name16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
PubChem CID91323012
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Name16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
SMILESCCCCC(O)CC=CCCCCCCCC(=O)OCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C32H58O5/c1-2-3-25-30(33)26-21-17-13-10-11-15-19-23-28-32(36)37-29-24-20-16-12-8-6-4-5-7-9-14-18-22-27-31(34)35/h4,6,17,21,30,33H,2-3,5,7-16,18-20,22-29H2,1H3,(H,34,35)
InChIKeyMBLBIRMWRCRHFF-UHFFFAOYSA-N
XLogP9.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 59.08
H-Bond Donors ≤ 52
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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Related Compounds

18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610

Frequently Asked Questions

What is the IUPAC name of 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid?
The IUPAC name of 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid (CID 91323012) is 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid.
What is the SMILES notation for 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid?
The canonical SMILES for 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid is CCCCC(O)CC=CCCCCCCCC(=O)OCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid?
The InChIKey is MBLBIRMWRCRHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O5/c1-2-3-25-30(33)26-21-17-13-10-11-15-19-23-28-32(36)37-29-24-20-16-12-8-6-4-5-7-9-14-18-22-27-31(34)35/h4,6,17,21,30,33H,2-3,5,7-16,18-20,22-29H2,1H3,(H,34,35).
What are the key properties of 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid?
16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid has a molecular weight of 522.81 g/mol, XLogP of 9.08, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid is sourced from PubChem (CID 91323012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).