2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate

C67H114O10 — CID 165095311

IUPAC2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CCC#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C
InChIInChI=1S/C15H26O2.C14H24O2.2C13H22O2.C12H20O2/c1-9-14(5,6)12(16)17-15(7,8)11-10-13(2,3)4;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-9-10-13(5,6)15-11(14)12(3,4)8-2;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2/h9H2,1-8H3;11H,8H2,1-7H3;7-8H2,1-6H3;8-9H2,1-6H3;8H2,1-6H3
InChIKeyXJZGSTANNNBTJH-UHFFFAOYSA-N
MW1079.64 g/mol
LogP16.28
Rot. Bonds16

About 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate

2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate (PubChem CID 165095311) has the molecular formula C67H114O10 and a molecular weight of 1079.64 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate
PubChem CID165095311
Molecular FormulaC67H114O10
Molecular Weight1079.64 g/mol
Exact Mass1078.84
IUPAC Name2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CCC#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C
InChIInChI=1S/C15H26O2.C14H24O2.2C13H22O2.C12H20O2/c1-9-14(5,6)12(16)17-15(7,8)11-10-13(2,3)4;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-9-10-13(5,6)15-11(14)12(3,4)8-2;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2/h9H2,1-8H3;11H,8H2,1-7H3;7-8H2,1-6H3;8-9H2,1-6H3;8H2,1-6H3
InChIKeyXJZGSTANNNBTJH-UHFFFAOYSA-N
XLogP16.28
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.64
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
CID 164803614
tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)
CID 165034894
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate
CID 170521871
methane;methyl 2,2-dimethylbutanoate
CID 161256043
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
ethyl 2-ethyl-2-methylpent-3-ynoate
CID 118907362
2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
CID 165059831
methane;2-methylpent-3-yn-2-yloxymethanol
CID 157063201
2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate (CID 165095311) is 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate is CC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CCC#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C.
What is the InChIKey of 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The InChIKey is XJZGSTANNNBTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C14H24O2.2C13H22O2.C12H20O2/c1-9-14(5,6)12(16)17-15(7,8)11-10-13(2,3)4;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-9-10-13(5,6)15-11(14)12(3,4)8-2;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2/h9H2,1-8H3;11H,8H2,1-7H3;7-8H2,1-6H3;8-9H2,1-6H3;8H2,1-6H3.
What are the key properties of 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate?
2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate has a molecular weight of 1079.64 g/mol, XLogP of 16.28, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 165095311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).