acetic acid;azane;(E)-hex-3-en-3-ol

C12H30N2O7 — CID 173148729

IUPACacetic acid;azane;(E)-hex-3-en-3-ol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC/C=C(/O)CC.N.N
InChIInChI=1S/C6H12O.3C2H4O2.2H3N/c1-3-5-6(7)4-2;3*1-2(3)4;;/h5,7H,3-4H2,1-2H3;3*1H3,(H,3,4);2*1H3/b6-5+;;;;;
InChIKeyUZWFBEIYYNMYLT-UHRCPJNSSA-N
MW314.38 g/mol
LogP2.85
Rot. Bonds2

About acetic acid;azane;(E)-hex-3-en-3-ol

acetic acid;azane;(E)-hex-3-en-3-ol (PubChem CID 173148729) has the molecular formula C12H30N2O7 and a molecular weight of 314.38 g/mol. Its IUPAC name is acetic acid;azane;(E)-hex-3-en-3-ol.

Molecular Properties

Compound Nameacetic acid;azane;(E)-hex-3-en-3-ol
PubChem CID173148729
Molecular FormulaC12H30N2O7
Molecular Weight314.38 g/mol
Exact Mass314.21
IUPAC Nameacetic acid;azane;(E)-hex-3-en-3-ol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC/C=C(/O)CC.N.N
InChIInChI=1S/C6H12O.3C2H4O2.2H3N/c1-3-5-6(7)4-2;3*1-2(3)4;;/h5,7H,3-4H2,1-2H3;3*1H3,(H,3,4);2*1H3/b6-5+;;;;;
InChIKeyUZWFBEIYYNMYLT-UHRCPJNSSA-N
XLogP2.85
TPSA202.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

acetic acid;but-1-ene
CID 88520349
(Z)-1-hydroxy-1-oxopent-2-en-2-olate
CID 54687411
acetic acid;azane;propane
CID 173127482
sodium 4-hydroxyhept-4-enoate
CID 88698086
acetic acid;(Z)-hex-3-ene
CID 87142970
acetic acid;propanal;hydrate
CID 160743945
acetic acid;azane
CID 173340275
CID 158703292
CID 158703292
(E)-2-methylpent-2-enoate
CID 7006461
acetic acid;cobalt;propanoic acid
CID 173406712
(3E)-3-propylideneheptane-2,5-dione
CID 134924254
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;(E)-hex-3-en-3-ol?
The IUPAC name of acetic acid;azane;(E)-hex-3-en-3-ol (CID 173148729) is acetic acid;azane;(E)-hex-3-en-3-ol.
What is the SMILES notation for acetic acid;azane;(E)-hex-3-en-3-ol?
The canonical SMILES for acetic acid;azane;(E)-hex-3-en-3-ol is CC(=O)O.CC(=O)O.CC(=O)O.CC/C=C(/O)CC.N.N.
What is the InChIKey of acetic acid;azane;(E)-hex-3-en-3-ol?
The InChIKey is UZWFBEIYYNMYLT-UHRCPJNSSA-N. The full InChI is InChI=1S/C6H12O.3C2H4O2.2H3N/c1-3-5-6(7)4-2;3*1-2(3)4;;/h5,7H,3-4H2,1-2H3;3*1H3,(H,3,4);2*1H3/b6-5+;;;;;.
What are the key properties of acetic acid;azane;(E)-hex-3-en-3-ol?
acetic acid;azane;(E)-hex-3-en-3-ol has a molecular weight of 314.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;(E)-hex-3-en-3-ol is sourced from PubChem (CID 173148729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).