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

C27H52O5 — CID 91201437

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C27H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h9-10,28-30H,2-8,11-25H2,1H3
InChIKeyBPFSYMVTOQQAQU-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.09
Rot. Bonds24

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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate (PubChem CID 91201437) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
PubChem CID91201437
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C27H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h9-10,28-30H,2-8,11-25H2,1H3
InChIKeyBPFSYMVTOQQAQU-UHFFFAOYSA-N
XLogP6.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(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
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[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
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
CID 53428774

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate (CID 91201437) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate?
The InChIKey is BPFSYMVTOQQAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h9-10,28-30H,2-8,11-25H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate has a molecular weight of 456.71 g/mol, XLogP of 6.09, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate is sourced from PubChem (CID 91201437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).