[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate

C22H42O6 — CID 87667359

IUPAC[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC
InChIInChI=1S/C22H42O6/c1-3-5-7-9-11-13-15-21(26)28-19-22(16-23,17-24)18-27-20(25)14-12-10-8-6-4-2/h23-24H,3-19H2,1-2H3
InChIKeyBFLBQHJSZFXDRE-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.15
Rot. Bonds19

About [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate

[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate (PubChem CID 87667359) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
PubChem CID87667359
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC
InChIInChI=1S/C22H42O6/c1-3-5-7-9-11-13-15-21(26)28-19-22(16-23,17-24)18-27-20(25)14-12-10-8-6-4-2/h23-24H,3-19H2,1-2H3
InChIKeyBFLBQHJSZFXDRE-UHFFFAOYSA-N
XLogP4.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
CID 19938499
[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
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate (CID 87667359) is [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate?
The InChIKey is BFLBQHJSZFXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-3-5-7-9-11-13-15-21(26)28-19-22(16-23,17-24)18-27-20(25)14-12-10-8-6-4-2/h23-24H,3-19H2,1-2H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate?
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate has a molecular weight of 402.57 g/mol, XLogP of 4.15, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate is sourced from PubChem (CID 87667359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).