hexacosyl formate

C27H54O2 — CID 87446465

IUPAChexacosyl formate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-28/h27H,2-26H2,1H3
InChIKeyOCIAVRAWHQKDPE-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.54
Rot. Bonds26

About hexacosyl formate

hexacosyl formate (PubChem CID 87446465) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is hexacosyl formate.

Molecular Properties

Compound Namehexacosyl formate
PubChem CID87446465
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namehexacosyl formate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-28/h27H,2-26H2,1H3
InChIKeyOCIAVRAWHQKDPE-UHFFFAOYSA-N
XLogP9.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
potassium;hydride;pentyl formate
CID 173073840
acetic acid;formic acid;hexadecyl formate
CID 173191278
11-hydroxyheptadecyl formate
CID 135177819
dodec-7-ynyl formate
CID 91552785
ethyl formate;heptane
CID 159019275
13-[butyl(ethyl)amino]tridecyl formate
CID 87852279
3-(butylamino)propyl formate
CID 87316464
4-butylsulfonylbutyl formate
CID 56978488
butyl 6-formyloxyhexanoate
CID 57230567
benzene;butyl formate;formic acid
CID 174830214

Frequently Asked Questions

What is the IUPAC name of hexacosyl formate?
The IUPAC name of hexacosyl formate (CID 87446465) is hexacosyl formate.
What is the SMILES notation for hexacosyl formate?
The canonical SMILES for hexacosyl formate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O.
What is the InChIKey of hexacosyl formate?
The InChIKey is OCIAVRAWHQKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-28/h27H,2-26H2,1H3.
What are the key properties of hexacosyl formate?
hexacosyl formate has a molecular weight of 410.73 g/mol, XLogP of 9.54, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl formate is sourced from PubChem (CID 87446465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).