2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate

C16H33NO3 — CID 106448205

IUPAC2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCC(C)COCCOC(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-13(2)12-19-10-11-20-15(18)7-6-14(8-9-17)16(3,4)5/h13-14H,6-12,17H2,1-5H3
InChIKeyKVXAHODWRWGEAU-UHFFFAOYSA-N
MW287.44 g/mol
LogP2.99
Rot. Bonds10

About 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate

2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate (PubChem CID 106448205) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
PubChem CID106448205
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCC(C)COCCOC(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-13(2)12-19-10-11-20-15(18)7-6-14(8-9-17)16(3,4)5/h13-14H,6-12,17H2,1-5H3
InChIKeyKVXAHODWRWGEAU-UHFFFAOYSA-N
XLogP2.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 106666154
2-(2-methylpropoxy)ethyl 4-amino-2-hydroxybutanoate
CID 107837699
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
2-(2-methylpropoxy)ethyl 3-amino-3-methylbutanoate
CID 106448152
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
4-(2-aminoethyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-5,5-dimethylhexanamide
CID 106188734
4-(2-aminoethyl)-N-(2-methoxyethoxy)-5,5-dimethylhexanamide
CID 82722451
2-[2-(4-sulfanylpentanoyloxy)ethoxy]ethyl 4-sulfanylpentanoate
CID 87208223
2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
CID 81078363
3-(methoxymethyl)-4,4-dimethylpentan-1-amine
CID 115012519
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
2-(2-methylpropoxy)ethyl acetate
CID 520944

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate (CID 106448205) is 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate is CC(C)COCCOC(=O)CCC(CCN)C(C)(C)C.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The InChIKey is KVXAHODWRWGEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-13(2)12-19-10-11-20-15(18)7-6-14(8-9-17)16(3,4)5/h13-14H,6-12,17H2,1-5H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate has a molecular weight of 287.44 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 106448205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).