decanoic acid;(2S)-2,6-diaminohexanoic acid

C16H34N2O4 — CID 87982832

IUPACdecanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESCCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H20O2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-4-2-1-3-5(8)6(9)10/h2-9H2,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyAWCMDQRPTDOBPC-ZSCHJXSPSA-N
MW318.46 g/mol
LogP2.74
Rot. Bonds13

About decanoic acid;(2S)-2,6-diaminohexanoic acid

decanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 87982832) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is decanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Namedecanoic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID87982832
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Namedecanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESCCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H20O2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-4-2-1-3-5(8)6(9)10/h2-9H2,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyAWCMDQRPTDOBPC-ZSCHJXSPSA-N
XLogP2.74
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
(2S)-2-aminododecanoic acid
CID 10560640
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
2-aminotetracosanoic acid
CID 88730229

Frequently Asked Questions

What is the IUPAC name of decanoic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of decanoic acid;(2S)-2,6-diaminohexanoic acid (CID 87982832) is decanoic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for decanoic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for decanoic acid;(2S)-2,6-diaminohexanoic acid is CCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of decanoic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is AWCMDQRPTDOBPC-ZSCHJXSPSA-N. The full InChI is InChI=1S/C10H20O2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-4-2-1-3-5(8)6(9)10/h2-9H2,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of decanoic acid;(2S)-2,6-diaminohexanoic acid?
decanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 318.46 g/mol, XLogP of 2.74, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 87982832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).