2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate

C14H29NO3 — CID 112588229

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate
SMILESCC(N)CCCC(C)C(=O)OCCOC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(7-6-8-12(2)15)13(16)17-9-10-18-14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyNDKVNWHNQYEAHP-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.50
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate

2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate (PubChem CID 112588229) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate
PubChem CID112588229
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate
SMILESCC(N)CCCC(C)C(=O)OCCOC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(7-6-8-12(2)15)13(16)17-9-10-18-14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyNDKVNWHNQYEAHP-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.50
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

2-[(2-methylpropan-2-yl)oxy]ethyl 4-aminopentanoate
CID 112588145
2-(3-methoxypropoxy)ethyl 6-amino-2-methylheptanoate
CID 103178676
4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
CID 176774620
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
CID 112587422
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
3,3-dimethylbutyl 5-amino-2-methylpentanoate
CID 104686041
propyl 2-methylhexanoate
CID 15464658
2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate
CID 118372687
ethyl 2-methylhexanoate
CID 12714009
4-aminopentyl 3-amino-2,2-dimethylbutanoate
CID 163464573
oxan-4-ylmethyl 6-amino-2-methylheptanoate
CID 65285134

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate (CID 112588229) is 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate is CC(N)CCCC(C)C(=O)OCCOC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate?
The InChIKey is NDKVNWHNQYEAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-11(7-6-8-12(2)15)13(16)17-9-10-18-14(3,4)5/h11-12H,6-10,15H2,1-5H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate has a molecular weight of 259.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate is sourced from PubChem (CID 112588229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).