acetic acid;azane;butane-1,4-diol

C6H17NO4 — CID 175568117

IUPACacetic acid;azane;butane-1,4-diol
SMILESCC(=O)O.N.OCCCCO
InChIInChI=1S/C4H10O2.C2H4O2.H3N/c5-3-1-2-4-6;1-2(3)4;/h5-6H,1-4H2;1H3,(H,3,4);1H3
InChIKeyKEXZJAZQZITARX-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.00
Rot. Bonds3

About acetic acid;azane;butane-1,4-diol

acetic acid;azane;butane-1,4-diol (PubChem CID 175568117) has the molecular formula C6H17NO4 and a molecular weight of 167.21 g/mol. Its IUPAC name is acetic acid;azane;butane-1,4-diol.

Molecular Properties

Compound Nameacetic acid;azane;butane-1,4-diol
PubChem CID175568117
Molecular FormulaC6H17NO4
Molecular Weight167.21 g/mol
Exact Mass167.12
IUPAC Nameacetic acid;azane;butane-1,4-diol
SMILESCC(=O)O.N.OCCCCO
InChIInChI=1S/C4H10O2.C2H4O2.H3N/c5-3-1-2-4-6;1-2(3)4;/h5-6H,1-4H2;1H3,(H,3,4);1H3
InChIKeyKEXZJAZQZITARX-UHFFFAOYSA-N
XLogP0.00
TPSA112.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.00
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

acetic acid;butane-1,4-diol
CID 53446412
acetic acid;5-aminopentan-1-ol
CID 71566788
acetic acid;4-hydroxybutanoic acid
CID 173284712
carbonic acid;pentane-1,5-diol
CID 175517734
carbonic acid;decane-1,10-diol
CID 174976292
azane;octakis(butane-1,4-diol)
CID 173377605
acetic acid;azane
CID 173340275
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
acetic acid;methanesulfonic acid;propane-1,3-diol
CID 87347488
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
heptane-1,7-diol;oxalic acid
CID 175705321
acetic acid;5-[3-[bis(5-hydroxypentyl)phosphanyl]propyl-(5-hydroxypentyl)phosphanyl]pentan-1-ol;palladium
CID 10930414

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;butane-1,4-diol?
The IUPAC name of acetic acid;azane;butane-1,4-diol (CID 175568117) is acetic acid;azane;butane-1,4-diol.
What is the SMILES notation for acetic acid;azane;butane-1,4-diol?
The canonical SMILES for acetic acid;azane;butane-1,4-diol is CC(=O)O.N.OCCCCO.
What is the InChIKey of acetic acid;azane;butane-1,4-diol?
The InChIKey is KEXZJAZQZITARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H4O2.H3N/c5-3-1-2-4-6;1-2(3)4;/h5-6H,1-4H2;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;butane-1,4-diol?
acetic acid;azane;butane-1,4-diol has a molecular weight of 167.21 g/mol, XLogP of 0.00, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;butane-1,4-diol is sourced from PubChem (CID 175568117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).