acetic acid;3,4-diaminobutane-1,1-diol

C8H20N2O6 — CID 87796171

IUPACacetic acid;3,4-diaminobutane-1,1-diol
SMILESCC(=O)O.CC(=O)O.NCC(N)CC(O)O
InChIInChI=1S/C4H12N2O2.2C2H4O2/c5-2-3(6)1-4(7)8;2*1-2(3)4/h3-4,7-8H,1-2,5-6H2;2*1H3,(H,3,4)
InChIKeyBJMALSRGHCFHSV-UHFFFAOYSA-N
MW240.26 g/mol
LogP-1.85
Rot. Bonds3

About acetic acid;3,4-diaminobutane-1,1-diol

acetic acid;3,4-diaminobutane-1,1-diol (PubChem CID 87796171) has the molecular formula C8H20N2O6 and a molecular weight of 240.26 g/mol. Its IUPAC name is acetic acid;3,4-diaminobutane-1,1-diol.

Molecular Properties

Compound Nameacetic acid;3,4-diaminobutane-1,1-diol
PubChem CID87796171
Molecular FormulaC8H20N2O6
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Nameacetic acid;3,4-diaminobutane-1,1-diol
SMILESCC(=O)O.CC(=O)O.NCC(N)CC(O)O
InChIInChI=1S/C4H12N2O2.2C2H4O2/c5-2-3(6)1-4(7)8;2*1-2(3)4/h3-4,7-8H,1-2,5-6H2;2*1H3,(H,3,4)
InChIKeyBJMALSRGHCFHSV-UHFFFAOYSA-N
XLogP-1.85
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.26
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3,4-diaminobutanoic acid
CID 173099381
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3-amino-5,5-dihydroxypentan-2-one
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acetic acid;1,3-diaminopropan-2-ol;ethane-1,2-diamine
CID 160667844
acetic acid;3-amino-2-hydroxypropanoic acid
CID 172822941
acetic acid;cerium;3,4-diaminobutan-2-ol
CID 175563182
acetic acid;3,4-diaminobutan-2-ol;lanthanum
CID 175563180
acetic acid;1-aminoethanol
CID 87647185
acetic acid;methanediamine
CID 162329452
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CID 88782115
(3R)-5,6-diaminohexan-3-ol
CID 89425679

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-diaminobutane-1,1-diol?
The IUPAC name of acetic acid;3,4-diaminobutane-1,1-diol (CID 87796171) is acetic acid;3,4-diaminobutane-1,1-diol.
What is the SMILES notation for acetic acid;3,4-diaminobutane-1,1-diol?
The canonical SMILES for acetic acid;3,4-diaminobutane-1,1-diol is CC(=O)O.CC(=O)O.NCC(N)CC(O)O.
What is the InChIKey of acetic acid;3,4-diaminobutane-1,1-diol?
The InChIKey is BJMALSRGHCFHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2.2C2H4O2/c5-2-3(6)1-4(7)8;2*1-2(3)4/h3-4,7-8H,1-2,5-6H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;3,4-diaminobutane-1,1-diol?
acetic acid;3,4-diaminobutane-1,1-diol has a molecular weight of 240.26 g/mol, XLogP of -1.85, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-diaminobutane-1,1-diol is sourced from PubChem (CID 87796171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).