4,4-diaminododecanoic acid

C12H26N2O2 — CID 175505088

IUPAC4,4-diaminododecanoic acid
SMILESCCCCCCCCC(N)(N)CCC(=O)O
InChIInChI=1S/C12H26N2O2/c1-2-3-4-5-6-7-9-12(13,14)10-8-11(15)16/h2-10,13-14H2,1H3,(H,15,16)
InChIKeyRSTFIHVBCJUCCR-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.22
Rot. Bonds10

About 4,4-diaminododecanoic acid

4,4-diaminododecanoic acid (PubChem CID 175505088) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4,4-diaminododecanoic acid.

Molecular Properties

Compound Name4,4-diaminododecanoic acid
PubChem CID175505088
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name4,4-diaminododecanoic acid
SMILESCCCCCCCCC(N)(N)CCC(=O)O
InChIInChI=1S/C12H26N2O2/c1-2-3-4-5-6-7-9-12(13,14)10-8-11(15)16/h2-10,13-14H2,1H3,(H,15,16)
InChIKeyRSTFIHVBCJUCCR-UHFFFAOYSA-N
XLogP2.22
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-diaminoheptanedioic acid
CID 158684867
tetracosane-6,6-diamine
CID 154005419
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
tridecane-1,3,3-tricarboxylic acid
CID 154094669
2,2-di(docosyl)pentanedioic acid
CID 88540847
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
2,2-di(undecyl)pentanedioic acid
CID 88541236
4-butyl-4-methylundecanoic acid
CID 134441249
tetracosane-4,4-diamine
CID 141059661
bis(butanedioic acid);decane
CID 159628544
4-acetyl-4-heptylheptanedioic acid
CID 12659744
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960

Frequently Asked Questions

What is the IUPAC name of 4,4-diaminododecanoic acid?
The IUPAC name of 4,4-diaminododecanoic acid (CID 175505088) is 4,4-diaminododecanoic acid.
What is the SMILES notation for 4,4-diaminododecanoic acid?
The canonical SMILES for 4,4-diaminododecanoic acid is CCCCCCCCC(N)(N)CCC(=O)O.
What is the InChIKey of 4,4-diaminododecanoic acid?
The InChIKey is RSTFIHVBCJUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-2-3-4-5-6-7-9-12(13,14)10-8-11(15)16/h2-10,13-14H2,1H3,(H,15,16).
What are the key properties of 4,4-diaminododecanoic acid?
4,4-diaminododecanoic acid has a molecular weight of 230.35 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diaminododecanoic acid is sourced from PubChem (CID 175505088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).