methyl 3,3,4,4-tetramethylhex-5-ynoate

C11H18O2 — CID 123982611

IUPACmethyl 3,3,4,4-tetramethylhex-5-ynoate
SMILESC#CC(C)(C)C(C)(C)CC(=O)OC
InChIInChI=1S/C11H18O2/c1-7-10(2,3)11(4,5)8-9(12)13-6/h1H,8H2,2-6H3
InChIKeyPAIIYCSGUIYNIR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.24
Rot. Bonds3

About methyl 3,3,4,4-tetramethylhex-5-ynoate

methyl 3,3,4,4-tetramethylhex-5-ynoate (PubChem CID 123982611) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3,3,4,4-tetramethylhex-5-ynoate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetramethylhex-5-ynoate
PubChem CID123982611
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3,3,4,4-tetramethylhex-5-ynoate
SMILESC#CC(C)(C)C(C)(C)CC(=O)OC
InChIInChI=1S/C11H18O2/c1-7-10(2,3)11(4,5)8-9(12)13-6/h1H,8H2,2-6H3
InChIKeyPAIIYCSGUIYNIR-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.24
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

methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
CID 12662493
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
methyl 3-(2,2-dimethylhydrazinyl)-3-methylbutanoate
CID 547871

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetramethylhex-5-ynoate?
The IUPAC name of methyl 3,3,4,4-tetramethylhex-5-ynoate (CID 123982611) is methyl 3,3,4,4-tetramethylhex-5-ynoate.
What is the SMILES notation for methyl 3,3,4,4-tetramethylhex-5-ynoate?
The canonical SMILES for methyl 3,3,4,4-tetramethylhex-5-ynoate is C#CC(C)(C)C(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3,3,4,4-tetramethylhex-5-ynoate?
The InChIKey is PAIIYCSGUIYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-10(2,3)11(4,5)8-9(12)13-6/h1H,8H2,2-6H3.
What are the key properties of methyl 3,3,4,4-tetramethylhex-5-ynoate?
methyl 3,3,4,4-tetramethylhex-5-ynoate has a molecular weight of 182.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetramethylhex-5-ynoate is sourced from PubChem (CID 123982611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).