2-amino-3-dodecyl-2-methylhexadecanoic acid

C29H59NO2 — CID 87467786

IUPAC2-amino-3-dodecyl-2-methylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(N)C(=O)O
InChIInChI=1S/C29H59NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-27(29(3,30)28(31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26,30H2,1-3H3,(H,31,32)
InChIKeyXWIHQQFCGQAVKB-UHFFFAOYSA-N
MW453.80 g/mol
LogP9.42
Rot. Bonds25

About 2-amino-3-dodecyl-2-methylhexadecanoic acid

2-amino-3-dodecyl-2-methylhexadecanoic acid (PubChem CID 87467786) has the molecular formula C29H59NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is 2-amino-3-dodecyl-2-methylhexadecanoic acid.

Molecular Properties

Compound Name2-amino-3-dodecyl-2-methylhexadecanoic acid
PubChem CID87467786
Molecular FormulaC29H59NO2
Molecular Weight453.80 g/mol
Exact Mass453.45
IUPAC Name2-amino-3-dodecyl-2-methylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(N)C(=O)O
InChIInChI=1S/C29H59NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-27(29(3,30)28(31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26,30H2,1-3H3,(H,31,32)
InChIKeyXWIHQQFCGQAVKB-UHFFFAOYSA-N
XLogP9.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-3-dodecyl-2-methylhexadecanoic acid?
The IUPAC name of 2-amino-3-dodecyl-2-methylhexadecanoic acid (CID 87467786) is 2-amino-3-dodecyl-2-methylhexadecanoic acid.
What is the SMILES notation for 2-amino-3-dodecyl-2-methylhexadecanoic acid?
The canonical SMILES for 2-amino-3-dodecyl-2-methylhexadecanoic acid is CCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-dodecyl-2-methylhexadecanoic acid?
The InChIKey is XWIHQQFCGQAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-27(29(3,30)28(31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26,30H2,1-3H3,(H,31,32).
What are the key properties of 2-amino-3-dodecyl-2-methylhexadecanoic acid?
2-amino-3-dodecyl-2-methylhexadecanoic acid has a molecular weight of 453.80 g/mol, XLogP of 9.42, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-dodecyl-2-methylhexadecanoic acid is sourced from PubChem (CID 87467786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).