2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate

C32H64O4 — CID 91366091

IUPAC2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)CC(C)C.CCC(C)(C)C(=O)OC(CCC(C)C)CCC(C)C
InChIInChI=1S/C17H34O2.C15H30O2/c1-8-17(6,7)16(18)19-15(11-9-13(2)3)12-10-14(4)5;1-8-15(6,7)14(16)17-13(9-11(2)3)10-12(4)5/h13-15H,8-12H2,1-7H3;11-13H,8-10H2,1-7H3
InChIKeyPCYIGMFDJCGHFG-UHFFFAOYSA-N
MW512.86 g/mol
LogP9.63
Rot. Bonds16

About 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate

2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate (PubChem CID 91366091) has the molecular formula C32H64O4 and a molecular weight of 512.86 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
PubChem CID91366091
Molecular FormulaC32H64O4
Molecular Weight512.86 g/mol
Exact Mass512.48
IUPAC Name2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)CC(C)C.CCC(C)(C)C(=O)OC(CCC(C)C)CCC(C)C
InChIInChI=1S/C17H34O2.C15H30O2/c1-8-17(6,7)16(18)19-15(11-9-13(2)3)12-10-14(4)5;1-8-15(6,7)14(16)17-13(9-11(2)3)10-12(4)5/h13-15H,8-12H2,1-7H3;11-13H,8-10H2,1-7H3
InChIKeyPCYIGMFDJCGHFG-UHFFFAOYSA-N
XLogP9.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
CID 89140128
CID 89140128
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 118100465
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
CID 59126267
6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
CID 90417667
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate (CID 91366091) is 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)CC(C)C.CCC(C)(C)C(=O)OC(CCC(C)C)CCC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate?
The InChIKey is PCYIGMFDJCGHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C15H30O2/c1-8-17(6,7)16(18)19-15(11-9-13(2)3)12-10-14(4)5;1-8-15(6,7)14(16)17-13(9-11(2)3)10-12(4)5/h13-15H,8-12H2,1-7H3;11-13H,8-10H2,1-7H3.
What are the key properties of 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate?
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate has a molecular weight of 512.86 g/mol, XLogP of 9.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 91366091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).