[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate

C34H68O5 — CID 140987835

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C34H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(38)39-32-34(29-35,30-36)31-37/h35-37H,2-32H2,1H3
InChIKeyRVFYBJWLOHIMKM-UHFFFAOYSA-N
MW556.91 g/mol
LogP9.05
Rot. Bonds32

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate (PubChem CID 140987835) has the molecular formula C34H68O5 and a molecular weight of 556.91 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
PubChem CID140987835
Molecular FormulaC34H68O5
Molecular Weight556.91 g/mol
Exact Mass556.51
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C34H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(38)39-32-34(29-35,30-36)31-37/h35-37H,2-32H2,1H3
InChIKeyRVFYBJWLOHIMKM-UHFFFAOYSA-N
XLogP9.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.91
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[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
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate (CID 140987835) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate?
The InChIKey is RVFYBJWLOHIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(38)39-32-34(29-35,30-36)31-37/h35-37H,2-32H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate has a molecular weight of 556.91 g/mol, XLogP of 9.05, 32 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] nonacosanoate is sourced from PubChem (CID 140987835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).