[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate

C18H36O4 — CID 130221024

IUPAC[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate
SMILESCCC(C)COC(C)(C)C(C)COC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H36O4/c1-9-14(4)12-21-17(6,7)15(5)13-20-16(19)22-18(8,10-2)11-3/h14-15H,9-13H2,1-8H3
InChIKeyWLLJHOHNMYBFHE-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.20
Rot. Bonds10

About [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate

[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate (PubChem CID 130221024) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate.

Molecular Properties

Compound Name[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate
PubChem CID130221024
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate
SMILESCCC(C)COC(C)(C)C(C)COC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H36O4/c1-9-14(4)12-21-17(6,7)15(5)13-20-16(19)22-18(8,10-2)11-3/h14-15H,9-13H2,1-8H3
InChIKeyWLLJHOHNMYBFHE-UHFFFAOYSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol
CID 142712581
3-(2-methylbutoxy)pentan-3-ol
CID 173179905
1-(2,3-dimethylpentan-2-yloxy)propan-2-ol
CID 142712435
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
2-methylbutyl acetate
CID 90958828
tert-butyl (3R)-3-methylpentanoate
CID 158245009
2-methylbutyl 2-aminooxypropanoate
CID 178072336
2-ethyl-2-(2-methylbutoxy)butan-1-amine
CID 65051236
[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
CID 130220570

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate?
The IUPAC name of [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate (CID 130221024) is [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate.
What is the SMILES notation for [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate?
The canonical SMILES for [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate is CCC(C)COC(C)(C)C(C)COC(=O)OC(C)(CC)CC.
What is the InChIKey of [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate?
The InChIKey is WLLJHOHNMYBFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-9-14(4)12-21-17(6,7)15(5)13-20-16(19)22-18(8,10-2)11-3/h14-15H,9-13H2,1-8H3.
What are the key properties of [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate?
[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate has a molecular weight of 316.48 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate is sourced from PubChem (CID 130221024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).