[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate

C28H52O6 — CID 123399232

IUPAC[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)COC=O
InChIInChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)34-25-28(22-29,23-30)24-33-26-31/h9-10,26,29-30H,2-8,11-25H2,1H3
InChIKeyQKHHSANYRIOSBA-UHFFFAOYSA-N
MW484.72 g/mol
LogP6.27
Rot. Bonds26

About [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate

[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate (PubChem CID 123399232) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate.

Molecular Properties

Compound Name[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
PubChem CID123399232
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)COC=O
InChIInChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)34-25-28(22-29,23-30)24-33-26-31/h9-10,26,29-30H,2-8,11-25H2,1H3
InChIKeyQKHHSANYRIOSBA-UHFFFAOYSA-N
XLogP6.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[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
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[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
[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
CID 53428774
[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6438189
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate?
The IUPAC name of [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate (CID 123399232) is [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate.
What is the SMILES notation for [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate?
The canonical SMILES for [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)COC=O.
What is the InChIKey of [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate?
The InChIKey is QKHHSANYRIOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)34-25-28(22-29,23-30)24-33-26-31/h9-10,26,29-30H,2-8,11-25H2,1H3.
What are the key properties of [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate?
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate has a molecular weight of 484.72 g/mol, XLogP of 6.27, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate is sourced from PubChem (CID 123399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).