tert-butyl 3-oxohept-6-ynoate

C11H16O3 — CID 121216833

IUPACtert-butyl 3-oxohept-6-ynoate
SMILESC#CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H16O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h1H,6-8H2,2-4H3
InChIKeyWIMZZXPOHADFNO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 3-oxohept-6-ynoate

tert-butyl 3-oxohept-6-ynoate (PubChem CID 121216833) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 3-oxohept-6-ynoate.

Molecular Properties

Compound Nametert-butyl 3-oxohept-6-ynoate
PubChem CID121216833
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametert-butyl 3-oxohept-6-ynoate
SMILESC#CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H16O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h1H,6-8H2,2-4H3
InChIKeyWIMZZXPOHADFNO-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl undec-10-ynoate
CID 134894992
tert-butyl oct-7-ynoate
CID 162776482
tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
CID 162415778
methyl 7-deuterio-3-oxohept-6-ynoate
CID 10702039
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-(2-oxohex-5-ynyl)azetidine-1-carboxylate
CID 165467906
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
ditert-butyl pentanedioate
CID 3016405
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 5-chloro-3-(oxomethylidene)pentanoate
CID 141461647
tert-butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxohept-6-ynoate?
The IUPAC name of tert-butyl 3-oxohept-6-ynoate (CID 121216833) is tert-butyl 3-oxohept-6-ynoate.
What is the SMILES notation for tert-butyl 3-oxohept-6-ynoate?
The canonical SMILES for tert-butyl 3-oxohept-6-ynoate is C#CCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxohept-6-ynoate?
The InChIKey is WIMZZXPOHADFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h1H,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-oxohept-6-ynoate?
tert-butyl 3-oxohept-6-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxohept-6-ynoate is sourced from PubChem (CID 121216833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).