1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one

C20H40O5 — CID 176880291

IUPAC1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CCOCCOCCOCCOCCC(=O)CC(C)(C)C
InChIInChI=1S/C20H40O5/c1-19(2,3)8-10-23-12-14-25-16-15-24-13-11-22-9-7-18(21)17-20(4,5)6/h7-17H2,1-6H3
InChIKeySWKNMFZFMAPFIQ-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.88
Rot. Bonds15

About 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one

1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one (PubChem CID 176880291) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
PubChem CID176880291
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CCOCCOCCOCCOCCC(=O)CC(C)(C)C
InChIInChI=1S/C20H40O5/c1-19(2,3)8-10-23-12-14-25-16-15-24-13-11-22-9-7-18(21)17-20(4,5)6/h7-17H2,1-6H3
InChIKeySWKNMFZFMAPFIQ-UHFFFAOYSA-N
XLogP3.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one
CID 58409031
N-[2-[2-[2-(5,5-dimethyl-3-oxohexoxy)ethoxy]ethoxy]ethyl]acetamide
CID 163518990
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
1-[2-(3,3-dimethylbutoxy)ethoxy]propan-2-one
CID 157295783
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-propan-2-ylpropanamide
CID 155795090
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620
1-(3,3-dimethylbutoxy)-6,6-dimethylheptan-4-one;1-[2-(3,3-dimethylbutoxy)ethoxy]-6,6-dimethylheptan-4-one;1-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]-6,6-dimethylheptan-4-one;1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6,6-dimethylheptan-4-one;N-(5,5-dimethylhexyl)-3,3-dimethylbutanamide;2,2,9,9-tetramethyldecan-4-one;2,2,11,11-tetramethyldodecan-4-one;2,2,5,5-tetramethylhexan-3-one;2,2,8,8-tetramethylnonan-4-one;2,2,17,17-tetramethyloctadecan-8-one;2,2,12,12-tetramethyltridecan-4-one;2,2,10,10-tetramethylundecan-4-one
CID 164972210
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one?
The IUPAC name of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one (CID 176880291) is 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one is CC(C)(C)CCOCCOCCOCCOCCC(=O)CC(C)(C)C.
What is the InChIKey of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one?
The InChIKey is SWKNMFZFMAPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-19(2,3)8-10-23-12-14-25-16-15-24-13-11-22-9-7-18(21)17-20(4,5)6/h7-17H2,1-6H3.
What are the key properties of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one?
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one has a molecular weight of 360.54 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one is sourced from PubChem (CID 176880291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).