(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate

C16H33NO3 — CID 106666154

IUPAC(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCOC(C)(C)CCOC(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-15(2,3)13(9-11-17)7-8-14(18)20-12-10-16(4,5)19-6/h13H,7-12,17H2,1-6H3
InChIKeyKYAQAPVCXHSIBY-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.14
Rot. Bonds9

About (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate

(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate (PubChem CID 106666154) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
PubChem CID106666154
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCOC(C)(C)CCOC(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-15(2,3)13(9-11-17)7-8-14(18)20-12-10-16(4,5)19-6/h13H,7-12,17H2,1-6H3
InChIKeyKYAQAPVCXHSIBY-UHFFFAOYSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 106448205
(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
(3-methoxy-3-methylbutyl) 4-amino-4-phenylbutanoate
CID 106666111
4-(2-aminoethyl)-N-(2-methoxyethoxy)-5,5-dimethylhexanamide
CID 82722451
(3-methoxy-3-methylbutyl) 2-methoxyacetate
CID 44602909
4-(2-aminoethyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-5,5-dimethylhexanamide
CID 106188734
3-(methoxymethyl)-4,4-dimethylpentan-1-amine
CID 115012519
2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
CID 81078363
3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
CID 164741841
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
4-(2-aminoethyl)-N-(3-hydroxy-4-methoxybutyl)-5,5-dimethylhexanamide
CID 106247393

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate (CID 106666154) is (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate is COC(C)(C)CCOC(=O)CCC(CCN)C(C)(C)C.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The InChIKey is KYAQAPVCXHSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-15(2,3)13(9-11-17)7-8-14(18)20-12-10-16(4,5)19-6/h13H,7-12,17H2,1-6H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate?
(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate has a molecular weight of 287.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 106666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).