2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate

C28H56O4 — CID 123270925

IUPAC2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCCC(CCCC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H30O2.C13H26O2/c1-6-9-11-13(12-10-7-2)17-14(16)15(4,5)8-3;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5/h13H,6-12H2,1-5H3;9-11H,8H2,1-7H3
InChIKeyCBZMTLWAEFDBNB-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.36
Rot. Bonds14

About 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate

2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate (PubChem CID 123270925) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
PubChem CID123270925
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCCC(CCCC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H30O2.C13H26O2/c1-6-9-11-13(12-10-7-2)17-14(16)15(4,5)8-3;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5/h13H,6-12H2,1-5H3;9-11H,8H2,1-7H3
InChIKeyCBZMTLWAEFDBNB-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-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
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
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate (CID 123270925) is 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCCCC(CCCC)OC(=O)C(C)(C)CC.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate?
The InChIKey is CBZMTLWAEFDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C13H26O2/c1-6-9-11-13(12-10-7-2)17-14(16)15(4,5)8-3;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5/h13H,6-12H2,1-5H3;9-11H,8H2,1-7H3.
What are the key properties of 2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate?
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate has a molecular weight of 456.75 g/mol, XLogP of 8.36, 14 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;nonan-5-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 123270925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).