tert-butyl octacosanoate

C32H64O2 — CID 174872722

IUPACtert-butyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H64O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)34-32(2,3)4/h5-30H2,1-4H3
InChIKeyAEMSDIHHUKGCTH-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.49
Rot. Bonds26

About tert-butyl octacosanoate

tert-butyl octacosanoate (PubChem CID 174872722) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is tert-butyl octacosanoate.

Molecular Properties

Compound Nametert-butyl octacosanoate
PubChem CID174872722
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Nametert-butyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H64O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)34-32(2,3)4/h5-30H2,1-4H3
InChIKeyAEMSDIHHUKGCTH-UHFFFAOYSA-N
XLogP11.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl pentanoate;hydrazine
CID 174371267
ditert-butyl pentanedioate
CID 3016405
2-fluoropropan-2-yl hexadecanoate
CID 175252629

Frequently Asked Questions

What is the IUPAC name of tert-butyl octacosanoate?
The IUPAC name of tert-butyl octacosanoate (CID 174872722) is tert-butyl octacosanoate.
What is the SMILES notation for tert-butyl octacosanoate?
The canonical SMILES for tert-butyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl octacosanoate?
The InChIKey is AEMSDIHHUKGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)34-32(2,3)4/h5-30H2,1-4H3.
What are the key properties of tert-butyl octacosanoate?
tert-butyl octacosanoate has a molecular weight of 480.86 g/mol, XLogP of 11.49, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl octacosanoate is sourced from PubChem (CID 174872722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).