1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate

C19H36O6 — CID 59687798

IUPAC1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OCCCOC(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C19H36O6/c1-9-18(5,6)16(20)24-14(3)22-12-11-13-23-15(4)25-17(21)19(7,8)10-2/h14-15H,9-13H2,1-8H3
InChIKeyZMJDMHRGINLPNS-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.06
Rot. Bonds12

About 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate

1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 59687798) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
PubChem CID59687798
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OCCCOC(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C19H36O6/c1-9-18(5,6)16(20)24-14(3)22-12-11-13-23-15(4)25-17(21)19(7,8)10-2/h14-15H,9-13H2,1-8H3
InChIKeyZMJDMHRGINLPNS-UHFFFAOYSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-ethoxypropyl 2,2-dimethylbutanoate
CID 20767514
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
1-[1-[1-[1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2,2-dimethylbutanoate
CID 118699213
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate
CID 58807719

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate (CID 59687798) is 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OCCCOC(C)OC(=O)C(C)(C)CC.
What is the InChIKey of 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is ZMJDMHRGINLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6/c1-9-18(5,6)16(20)24-14(3)22-12-11-13-23-15(4)25-17(21)19(7,8)10-2/h14-15H,9-13H2,1-8H3.
What are the key properties of 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate?
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 360.49 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59687798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).