3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate

C14H28O4 — CID 140899152

IUPAC3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
SMILESCC(C)CCOCCOCCCOC(=O)C(C)C
InChIInChI=1S/C14H28O4/c1-12(2)6-9-17-11-10-16-7-5-8-18-14(15)13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyRCJJKNURHWAAKA-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.65
Rot. Bonds11

About 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate

3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate (PubChem CID 140899152) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
PubChem CID140899152
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
SMILESCC(C)CCOCCOCCCOC(=O)C(C)C
InChIInChI=1S/C14H28O4/c1-12(2)6-9-17-11-10-16-7-5-8-18-14(15)13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyRCJJKNURHWAAKA-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
CID 171053377
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-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
2-hexoxyethyl 2-methylpropanoate
CID 88618751
1-(2-ethoxyethoxy)-3-methylbutane;1-(3-ethoxypropoxy)-3-methylbutane
CID 161271742
3-(3-methylbutylamino)propyl 2-methylpropanoate
CID 82532012
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
CID 175295487
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate?
The IUPAC name of 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate (CID 140899152) is 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate is CC(C)CCOCCOCCCOC(=O)C(C)C.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate?
The InChIKey is RCJJKNURHWAAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-12(2)6-9-17-11-10-16-7-5-8-18-14(15)13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate?
3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate has a molecular weight of 260.37 g/mol, XLogP of 2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate is sourced from PubChem (CID 140899152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).