tert-butyl octanoate;oxalic acid

C14H26O6 — CID 175523196

IUPACtert-butyl octanoate;oxalic acid
SMILESCCCCCCCC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C12H24O2.C2H2O4/c1-5-6-7-8-9-10-11(13)14-12(2,3)4;3-1(4)2(5)6/h5-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKHERIOXCYJJSPJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl octanoate;oxalic acid

tert-butyl octanoate;oxalic acid (PubChem CID 175523196) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl octanoate;oxalic acid.

Molecular Properties

Compound Nametert-butyl octanoate;oxalic acid
PubChem CID175523196
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Nametert-butyl octanoate;oxalic acid
SMILESCCCCCCCC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C12H24O2.C2H2O4/c1-5-6-7-8-9-10-11(13)14-12(2,3)4;3-1(4)2(5)6/h5-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKHERIOXCYJJSPJ-UHFFFAOYSA-N
XLogP2.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl octacosanoate
CID 174872722
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 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 octanoate;oxalic acid?
The IUPAC name of tert-butyl octanoate;oxalic acid (CID 175523196) is tert-butyl octanoate;oxalic acid.
What is the SMILES notation for tert-butyl octanoate;oxalic acid?
The canonical SMILES for tert-butyl octanoate;oxalic acid is CCCCCCCC(=O)OC(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl octanoate;oxalic acid?
The InChIKey is KHERIOXCYJJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C2H2O4/c1-5-6-7-8-9-10-11(13)14-12(2,3)4;3-1(4)2(5)6/h5-10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl octanoate;oxalic acid?
tert-butyl octanoate;oxalic acid has a molecular weight of 290.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl octanoate;oxalic acid is sourced from PubChem (CID 175523196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).