2-amino-3-methyldodecan-4-one

C13H27NO — CID 116612115

IUPAC2-amino-3-methyldodecan-4-one
SMILESCCCCCCCCC(=O)C(C)C(C)N
InChIInChI=1S/C13H27NO/c1-4-5-6-7-8-9-10-13(15)11(2)12(3)14/h11-12H,4-10,14H2,1-3H3
InChIKeyZJCLIVVTXUGBDG-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.29
Rot. Bonds9

About 2-amino-3-methyldodecan-4-one

2-amino-3-methyldodecan-4-one (PubChem CID 116612115) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2-amino-3-methyldodecan-4-one.

Molecular Properties

Compound Name2-amino-3-methyldodecan-4-one
PubChem CID116612115
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2-amino-3-methyldodecan-4-one
SMILESCCCCCCCCC(=O)C(C)C(C)N
InChIInChI=1S/C13H27NO/c1-4-5-6-7-8-9-10-13(15)11(2)12(3)14/h11-12H,4-10,14H2,1-3H3
InChIKeyZJCLIVVTXUGBDG-UHFFFAOYSA-N
XLogP3.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-amino-16-methyltriacontane-14,17-dione
CID 175604628
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
2-methyl-3-oxooctadecanamide
CID 141179225
N-(1-amino-2-methyl-3-oxotetradecyl)dodecanamide
CID 87974020
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
4-amino-3-methylheptadecan-5-one
CID 116552832
4-amino-2-methyltetradecan-5-one
CID 116553430
4-amino-5-oxo-3-tetradecanoyloctadecanamide
CID 175156967
2-hydroxyicosan-3-one
CID 57023276
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
(2S)-1,2-diaminotetradecan-3-one
CID 94859791

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyldodecan-4-one?
The IUPAC name of 2-amino-3-methyldodecan-4-one (CID 116612115) is 2-amino-3-methyldodecan-4-one.
What is the SMILES notation for 2-amino-3-methyldodecan-4-one?
The canonical SMILES for 2-amino-3-methyldodecan-4-one is CCCCCCCCC(=O)C(C)C(C)N.
What is the InChIKey of 2-amino-3-methyldodecan-4-one?
The InChIKey is ZJCLIVVTXUGBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-5-6-7-8-9-10-13(15)11(2)12(3)14/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 2-amino-3-methyldodecan-4-one?
2-amino-3-methyldodecan-4-one has a molecular weight of 213.36 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyldodecan-4-one is sourced from PubChem (CID 116612115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).