diamino 2-pentylhexanedioate

C11H22N2O4 — CID 142750018

IUPACdiamino 2-pentylhexanedioate
SMILESCCCCCC(CCCC(=O)ON)C(=O)ON
InChIInChI=1S/C11H22N2O4/c1-2-3-4-6-9(11(15)17-13)7-5-8-10(14)16-12/h9H,2-8,12-13H2,1H3
InChIKeyZVFXEXUBGKRHMM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.19
Rot. Bonds9

About diamino 2-pentylhexanedioate

diamino 2-pentylhexanedioate (PubChem CID 142750018) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is diamino 2-pentylhexanedioate.

Molecular Properties

Compound Namediamino 2-pentylhexanedioate
PubChem CID142750018
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namediamino 2-pentylhexanedioate
SMILESCCCCCC(CCCC(=O)ON)C(=O)ON
InChIInChI=1S/C11H22N2O4/c1-2-3-4-6-9(11(15)17-13)7-5-8-10(14)16-12/h9H,2-8,12-13H2,1H3
InChIKeyZVFXEXUBGKRHMM-UHFFFAOYSA-N
XLogP1.19
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

amino 7-hydroxytetradecanoate
CID 57067811
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
octanoyl 2-octyldodecaneperoxoate
CID 140895237
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
amino 5-methylhexanoate
CID 18970778

Frequently Asked Questions

What is the IUPAC name of diamino 2-pentylhexanedioate?
The IUPAC name of diamino 2-pentylhexanedioate (CID 142750018) is diamino 2-pentylhexanedioate.
What is the SMILES notation for diamino 2-pentylhexanedioate?
The canonical SMILES for diamino 2-pentylhexanedioate is CCCCCC(CCCC(=O)ON)C(=O)ON.
What is the InChIKey of diamino 2-pentylhexanedioate?
The InChIKey is ZVFXEXUBGKRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-2-3-4-6-9(11(15)17-13)7-5-8-10(14)16-12/h9H,2-8,12-13H2,1H3.
What are the key properties of diamino 2-pentylhexanedioate?
diamino 2-pentylhexanedioate has a molecular weight of 246.31 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 2-pentylhexanedioate is sourced from PubChem (CID 142750018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).