3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate

C18H34O7 — CID 171053377

IUPAC3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
SMILESCC(C)C(=O)COCCOCCOCCOCCCOC(=O)C(C)C
InChIInChI=1S/C18H34O7/c1-15(2)17(19)14-24-13-12-23-11-10-22-9-8-21-6-5-7-25-18(20)16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyANTQJXQSCOBQNT-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.87
Rot. Bonds17

About 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate

3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate (PubChem CID 171053377) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
PubChem CID171053377
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
SMILESCC(C)C(=O)COCCOCCOCCOCCCOC(=O)C(C)C
InChIInChI=1S/C18H34O7/c1-15(2)17(19)14-24-13-12-23-11-10-22-9-8-21-6-5-7-25-18(20)16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyANTQJXQSCOBQNT-UHFFFAOYSA-N
XLogP1.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
CID 140899152
6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one
CID 157257614
3-methyl-1-octoxybutan-2-one
CID 79395120
3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
CID 163475456
3-(2-methoxyethoxy)propyl 3-amino-2-methylbutanoate
CID 103403540
2-hexoxyethyl 2-methylpropanoate
CID 88618751
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one
CID 134582659
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl 2-methylpropanoate
CID 118600993
2-amino-3-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]butanamide
CID 58663980

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate?
The IUPAC name of 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate (CID 171053377) is 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate.
What is the SMILES notation for 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate?
The canonical SMILES for 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate is CC(C)C(=O)COCCOCCOCCOCCCOC(=O)C(C)C.
What is the InChIKey of 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate?
The InChIKey is ANTQJXQSCOBQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7/c1-15(2)17(19)14-24-13-12-23-11-10-22-9-8-21-6-5-7-25-18(20)16(3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate?
3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate has a molecular weight of 362.46 g/mol, XLogP of 1.87, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate is sourced from PubChem (CID 171053377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).