[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate

C41H76O8 — CID 53428774

IUPAC[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3
InChIKeyQSKPHLWYYSTCMY-UHFFFAOYSA-N
MW697.05 g/mol
LogP9.06
Rot. Bonds36

About [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate

[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate (PubChem CID 53428774) has the molecular formula C41H76O8 and a molecular weight of 697.05 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
PubChem CID53428774
Molecular FormulaC41H76O8
Molecular Weight697.05 g/mol
Exact Mass696.55
IUPAC Name[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3
InChIKeyQSKPHLWYYSTCMY-UHFFFAOYSA-N
XLogP9.06
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6438189
(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate
CID 154085055
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
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
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate (CID 53428774) is [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate is CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate?
The InChIKey is QSKPHLWYYSTCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate?
[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate has a molecular weight of 697.05 g/mol, XLogP of 9.06, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 53428774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).