2-methylbutan-2-yl 7-amino-7-methyloctanoate

C14H29NO2 — CID 163421014

IUPAC2-methylbutan-2-yl 7-amino-7-methyloctanoate
SMILESCCC(C)(C)OC(=O)CCCCCC(C)(C)N
InChIInChI=1S/C14H29NO2/c1-6-14(4,5)17-12(16)10-8-7-9-11-13(2,3)15/h6-11,15H2,1-5H3
InChIKeyAILUHYGIMBLNRN-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds8

About 2-methylbutan-2-yl 7-amino-7-methyloctanoate

2-methylbutan-2-yl 7-amino-7-methyloctanoate (PubChem CID 163421014) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-methylbutan-2-yl 7-amino-7-methyloctanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 7-amino-7-methyloctanoate
PubChem CID163421014
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-methylbutan-2-yl 7-amino-7-methyloctanoate
SMILESCCC(C)(C)OC(=O)CCCCCC(C)(C)N
InChIInChI=1S/C14H29NO2/c1-6-14(4,5)17-12(16)10-8-7-9-11-13(2,3)15/h6-11,15H2,1-5H3
InChIKeyAILUHYGIMBLNRN-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 7-amino-7-methyloctanoate?
The IUPAC name of 2-methylbutan-2-yl 7-amino-7-methyloctanoate (CID 163421014) is 2-methylbutan-2-yl 7-amino-7-methyloctanoate.
What is the SMILES notation for 2-methylbutan-2-yl 7-amino-7-methyloctanoate?
The canonical SMILES for 2-methylbutan-2-yl 7-amino-7-methyloctanoate is CCC(C)(C)OC(=O)CCCCCC(C)(C)N.
What is the InChIKey of 2-methylbutan-2-yl 7-amino-7-methyloctanoate?
The InChIKey is AILUHYGIMBLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-14(4,5)17-12(16)10-8-7-9-11-13(2,3)15/h6-11,15H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 7-amino-7-methyloctanoate?
2-methylbutan-2-yl 7-amino-7-methyloctanoate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 7-amino-7-methyloctanoate is sourced from PubChem (CID 163421014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).