tert-butyl 2,3-dioxooctadecanoate

C22H40O4 — CID 10499282

IUPACtert-butyl 2,3-dioxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(24)21(25)26-22(2,3)4/h5-18H2,1-4H3
InChIKeyPYIYUIWELCHQFV-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.95
Rot. Bonds16

About tert-butyl 2,3-dioxooctadecanoate

tert-butyl 2,3-dioxooctadecanoate (PubChem CID 10499282) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is tert-butyl 2,3-dioxooctadecanoate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxooctadecanoate
PubChem CID10499282
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nametert-butyl 2,3-dioxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(24)21(25)26-22(2,3)4/h5-18H2,1-4H3
InChIKeyPYIYUIWELCHQFV-UHFFFAOYSA-N
XLogP5.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dioxotetracosanoate
CID 174604559
tert-butyl octacosanoate
CID 174872722
tert-butyl hydrogen carbonate;octane
CID 174792423
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dioxooctadecanoate?
The IUPAC name of tert-butyl 2,3-dioxooctadecanoate (CID 10499282) is tert-butyl 2,3-dioxooctadecanoate.
What is the SMILES notation for tert-butyl 2,3-dioxooctadecanoate?
The canonical SMILES for tert-butyl 2,3-dioxooctadecanoate is CCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dioxooctadecanoate?
The InChIKey is PYIYUIWELCHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(24)21(25)26-22(2,3)4/h5-18H2,1-4H3.
What are the key properties of tert-butyl 2,3-dioxooctadecanoate?
tert-butyl 2,3-dioxooctadecanoate has a molecular weight of 368.56 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxooctadecanoate is sourced from PubChem (CID 10499282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).