3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane

C20H40O6 — CID 163475456

IUPAC3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)C(=O)COCCOCC(=O)C(C)C.CC(C)OCCOC(C)C
InChIInChI=1S/C12H22O4.C8H18O2/c1-9(2)11(13)7-15-5-6-16-8-12(14)10(3)4;1-7(2)9-5-6-10-8(3)4/h9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyBZZPXFVYHQCORP-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.31
Rot. Bonds14

About 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane

3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane (PubChem CID 163475456) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
PubChem CID163475456
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)C(=O)COCCOCC(=O)C(C)C.CC(C)OCCOC(C)C
InChIInChI=1S/C12H22O4.C8H18O2/c1-9(2)11(13)7-15-5-6-16-8-12(14)10(3)4;1-7(2)9-5-6-10-8(3)4/h9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyBZZPXFVYHQCORP-UHFFFAOYSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
1-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-one
CID 170040791
2-[2-(2-propan-2-yloxyethoxy)ethoxy]acetyl chloride
CID 71371862
N,N-dimethyl-2-(2-propan-2-yloxyethoxy)acetamide
CID 172604090
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide
CID 155739597
ethyl 2-(2-propan-2-yloxyethoxy)acetate
CID 43119673
2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 87184275
2-methyl-N-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 163401188
3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
CID 171053377
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-N-methyl-2-(2-propan-2-yloxyethoxy)acetamide
CID 167408503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane?
The IUPAC name of 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane (CID 163475456) is 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane.
What is the SMILES notation for 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane?
The canonical SMILES for 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane is CC(C)C(=O)COCCOCC(=O)C(C)C.CC(C)OCCOC(C)C.
What is the InChIKey of 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane?
The InChIKey is BZZPXFVYHQCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C8H18O2/c1-9(2)11(13)7-15-5-6-16-8-12(14)10(3)4;1-7(2)9-5-6-10-8(3)4/h9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane?
3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane has a molecular weight of 376.53 g/mol, XLogP of 3.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane is sourced from PubChem (CID 163475456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).