tert-butyl 3,3-dimethylhex-4-ynoate

C12H20O2 — CID 167634573

IUPACtert-butyl 3,3-dimethylhex-4-ynoate
SMILESCC#CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-8-12(5,6)9-10(13)14-11(2,3)4/h9H2,1-6H3
InChIKeyOQUIAZZIGOFYBN-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 3,3-dimethylhex-4-ynoate

tert-butyl 3,3-dimethylhex-4-ynoate (PubChem CID 167634573) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl 3,3-dimethylhex-4-ynoate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethylhex-4-ynoate
PubChem CID167634573
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl 3,3-dimethylhex-4-ynoate
SMILESCC#CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-8-12(5,6)9-10(13)14-11(2,3)4/h9H2,1-6H3
InChIKeyOQUIAZZIGOFYBN-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
tert-butyl 2-aminoacetate;ethane
CID 143116857
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl hex-4-enoate
CID 86102608
tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
CID 56999618
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
(2R)-2-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 156619683
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
CID 159433945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethylhex-4-ynoate?
The IUPAC name of tert-butyl 3,3-dimethylhex-4-ynoate (CID 167634573) is tert-butyl 3,3-dimethylhex-4-ynoate.
What is the SMILES notation for tert-butyl 3,3-dimethylhex-4-ynoate?
The canonical SMILES for tert-butyl 3,3-dimethylhex-4-ynoate is CC#CC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3-dimethylhex-4-ynoate?
The InChIKey is OQUIAZZIGOFYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-8-12(5,6)9-10(13)14-11(2,3)4/h9H2,1-6H3.
What are the key properties of tert-butyl 3,3-dimethylhex-4-ynoate?
tert-butyl 3,3-dimethylhex-4-ynoate has a molecular weight of 196.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethylhex-4-ynoate is sourced from PubChem (CID 167634573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).