2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate

C19H39NO2 — CID 167096428

IUPAC2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCCCC(C)(C)CCN
InChIInChI=1S/C19H39NO2/c1-16(2)15-22-17(21)19(5,6)12-10-8-7-9-11-18(3,4)13-14-20/h16H,7-15,20H2,1-6H3
InChIKeyWQFWOHXCXZFCCR-UHFFFAOYSA-N
MW313.53 g/mol
LogP4.93
Rot. Bonds12

About 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate

2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate (PubChem CID 167096428) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate.

Molecular Properties

Compound Name2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate
PubChem CID167096428
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCCCC(C)(C)CCN
InChIInChI=1S/C19H39NO2/c1-16(2)15-22-17(21)19(5,6)12-10-8-7-9-11-18(3,4)13-14-20/h16H,7-15,20H2,1-6H3
InChIKeyWQFWOHXCXZFCCR-UHFFFAOYSA-N
XLogP4.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.93
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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Related Compounds

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bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
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bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
propyl 2,2-dimethylhexadecanoate
CID 57107993
1-amino-3,3,10-trimethylundecan-6-one
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2-methylpropyl 2,2-diethylbutanoate
CID 139972882
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate?
The IUPAC name of 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate (CID 167096428) is 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate.
What is the SMILES notation for 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate?
The canonical SMILES for 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate is CC(C)COC(=O)C(C)(C)CCCCCCC(C)(C)CCN.
What is the InChIKey of 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate?
The InChIKey is WQFWOHXCXZFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-16(2)15-22-17(21)19(5,6)12-10-8-7-9-11-18(3,4)13-14-20/h16H,7-15,20H2,1-6H3.
What are the key properties of 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate?
2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate has a molecular weight of 313.53 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate is sourced from PubChem (CID 167096428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).