[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate

C44H80O7 — CID 54492995

IUPAC[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CC)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H80O7/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(47)50-39-44(37-45,38-49-41(46)6-3)40-51-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,45H,4-18,23-40H2,1-3H3
InChIKeyXXCBKOQVAPUNPK-UHFFFAOYSA-N
MW721.12 g/mol
LogP12.08
Rot. Bonds38

About [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate

[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate (PubChem CID 54492995) has the molecular formula C44H80O7 and a molecular weight of 721.12 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
PubChem CID54492995
Molecular FormulaC44H80O7
Molecular Weight721.12 g/mol
Exact Mass720.59
IUPAC Name[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CC)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H80O7/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(47)50-39-44(37-45,38-49-41(46)6-3)40-51-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,45H,4-18,23-40H2,1-3H3
InChIKeyXXCBKOQVAPUNPK-UHFFFAOYSA-N
XLogP12.08
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 88748414
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate?
The IUPAC name of [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate (CID 54492995) is [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CC)COC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate?
The InChIKey is XXCBKOQVAPUNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O7/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(47)50-39-44(37-45,38-49-41(46)6-3)40-51-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,45H,4-18,23-40H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate?
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate has a molecular weight of 721.12 g/mol, XLogP of 12.08, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 54492995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).