hexacosyl 2-hydroxyacetate

C28H56O3 — CID 156789960

IUPAChexacosyl 2-hydroxyacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CO
InChIInChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-28(30)27-29/h29H,2-27H2,1H3
InChIKeyVCXACSUJMMEGHP-UHFFFAOYSA-N
MW440.75 g/mol
LogP8.90
Rot. Bonds26

About hexacosyl 2-hydroxyacetate

hexacosyl 2-hydroxyacetate (PubChem CID 156789960) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is hexacosyl 2-hydroxyacetate.

Molecular Properties

Compound Namehexacosyl 2-hydroxyacetate
PubChem CID156789960
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Namehexacosyl 2-hydroxyacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CO
InChIInChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-28(30)27-29/h29H,2-27H2,1H3
InChIKeyVCXACSUJMMEGHP-UHFFFAOYSA-N
XLogP8.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 87119570
CID 87119570
sodium;hydride;tetradecyl 2-hydroxyacetate
CID 174584352
6-butoxyhexyl 2-hydroxyacetate
CID 151151015
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
butane;dodecyl butanoate
CID 91569021
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
nonyl 3-hydroxypropanoate
CID 139821975
pentadecyl butanoate
CID 560582

Frequently Asked Questions

What is the IUPAC name of hexacosyl 2-hydroxyacetate?
The IUPAC name of hexacosyl 2-hydroxyacetate (CID 156789960) is hexacosyl 2-hydroxyacetate.
What is the SMILES notation for hexacosyl 2-hydroxyacetate?
The canonical SMILES for hexacosyl 2-hydroxyacetate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CO.
What is the InChIKey of hexacosyl 2-hydroxyacetate?
The InChIKey is VCXACSUJMMEGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-28(30)27-29/h29H,2-27H2,1H3.
What are the key properties of hexacosyl 2-hydroxyacetate?
hexacosyl 2-hydroxyacetate has a molecular weight of 440.75 g/mol, XLogP of 8.90, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl 2-hydroxyacetate is sourced from PubChem (CID 156789960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).