[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate

C25H50O8 — CID 165179854

IUPAC[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(31)33-22-25(18-29,19-30)21-32-20-24(15-26,16-27)17-28/h26-30H,2-22H2,1H3
InChIKeyWIGFPXBXSCNFEM-UHFFFAOYSA-N
MW478.67 g/mol
LogP2.57
Rot. Bonds24

About [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate (PubChem CID 165179854) has the molecular formula C25H50O8 and a molecular weight of 478.67 g/mol. Its IUPAC name is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
PubChem CID165179854
Molecular FormulaC25H50O8
Molecular Weight478.67 g/mol
Exact Mass478.35
IUPAC Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(31)33-22-25(18-29,19-30)21-32-20-24(15-26,16-27)17-28/h26-30H,2-22H2,1H3
InChIKeyWIGFPXBXSCNFEM-UHFFFAOYSA-N
XLogP2.57
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[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
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
CID 19938499
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate?
The IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate (CID 165179854) is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate.
What is the SMILES notation for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate?
The canonical SMILES for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate?
The InChIKey is WIGFPXBXSCNFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(31)33-22-25(18-29,19-30)21-32-20-24(15-26,16-27)17-28/h26-30H,2-22H2,1H3.
What are the key properties of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate?
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate has a molecular weight of 478.67 g/mol, XLogP of 2.57, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate is sourced from PubChem (CID 165179854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).