2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate

C26H52O4 — CID 90733921

IUPAC2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCC(CCC)OC(=O)C(C)(C)CC
InChIInChI=1S/2C13H26O2/c1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-6-9-11(10-7-2)15-12(14)13(4,5)8-3/h9-11H,8H2,1-7H3;11H,6-10H2,1-5H3
InChIKeyKXTXYWGKLPYKCR-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.58
Rot. Bonds12

About 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate

2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate (PubChem CID 90733921) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
PubChem CID90733921
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Name2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCC(CCC)OC(=O)C(C)(C)CC
InChIInChI=1S/2C13H26O2/c1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-6-9-11(10-7-2)15-12(14)13(4,5)8-3/h9-11H,8H2,1-7H3;11H,6-10H2,1-5H3
InChIKeyKXTXYWGKLPYKCR-UHFFFAOYSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
CID 91723636
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
3,5-diethylheptan-4-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate;undecan-6-yl 2,2-dimethylbutanoate
CID 123761727
methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
(313C)heptan-4-yl acetate
CID 117065532
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate (CID 90733921) is 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCC(CCC)OC(=O)C(C)(C)CC.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate?
The InChIKey is KXTXYWGKLPYKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H26O2/c1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-6-9-11(10-7-2)15-12(14)13(4,5)8-3/h9-11H,8H2,1-7H3;11H,6-10H2,1-5H3.
What are the key properties of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate?
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate has a molecular weight of 428.70 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 90733921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).