2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate

C31H60O8 — CID 118464378

IUPAC2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate
SMILESCCC(C)(OC(C)(C)C(=O)OCC(C)OC(C)C)C(C)COC(C)(CC)C(C)(C)C(=O)OCC(C)OC(C)C
InChIInChI=1S/C31H60O8/c1-16-30(14,39-29(12,13)27(33)35-20-25(9)38-22(5)6)23(7)18-36-31(15,17-2)28(10,11)26(32)34-19-24(8)37-21(3)4/h21-25H,16-20H2,1-15H3
InChIKeyQYKNBFCPBPZBCT-UHFFFAOYSA-N
MW560.81 g/mol
LogP6.51
Rot. Bonds19

About 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate

2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate (PubChem CID 118464378) has the molecular formula C31H60O8 and a molecular weight of 560.81 g/mol. Its IUPAC name is 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate.

Molecular Properties

Compound Name2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate
PubChem CID118464378
Molecular FormulaC31H60O8
Molecular Weight560.81 g/mol
Exact Mass560.43
IUPAC Name2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate
SMILESCCC(C)(OC(C)(C)C(=O)OCC(C)OC(C)C)C(C)COC(C)(CC)C(C)(C)C(=O)OCC(C)OC(C)C
InChIInChI=1S/C31H60O8/c1-16-30(14,39-29(12,13)27(33)35-20-25(9)38-22(5)6)23(7)18-36-31(15,17-2)28(10,11)26(32)34-19-24(8)37-21(3)4/h21-25H,16-20H2,1-15H3
InChIKeyQYKNBFCPBPZBCT-UHFFFAOYSA-N
XLogP6.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate with MolForge

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Related Compounds

2-propan-2-yloxypropyl 2-methyl-2-[2,2,4-trimethyl-4-[[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxymethyl]hexoxy]propanoate
CID 123523384
bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
CID 123549682
2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate
CID 146334747
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
CID 139989397
2-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-oxopropan-2-yl]oxypropyl 2,2-dimethylbutanoate
CID 88875867
[2-methyl-1-(2-methylpropoxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 153381894
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
2-propan-2-yloxyethyl 2-methyl-2-(3-methylpentan-3-yloxy)propanoate
CID 123797837
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307
2-methylpropyl 2-(ethylamino)-2-methylpropanoate
CID 62821579
2-[1-[1-[1-[1-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]propyl 2,2-dimethylbutanoate
CID 122450995

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate?
The IUPAC name of 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate (CID 118464378) is 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate.
What is the SMILES notation for 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate?
The canonical SMILES for 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate is CCC(C)(OC(C)(C)C(=O)OCC(C)OC(C)C)C(C)COC(C)(CC)C(C)(C)C(=O)OCC(C)OC(C)C.
What is the InChIKey of 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate?
The InChIKey is QYKNBFCPBPZBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O8/c1-16-30(14,39-29(12,13)27(33)35-20-25(9)38-22(5)6)23(7)18-36-31(15,17-2)28(10,11)26(32)34-19-24(8)37-21(3)4/h21-25H,16-20H2,1-15H3.
What are the key properties of 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate?
2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate has a molecular weight of 560.81 g/mol, XLogP of 6.51, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxypropyl 3-[2,3-dimethyl-3-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypentoxy]-2,2,3-trimethylpentanoate is sourced from PubChem (CID 118464378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).