acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol

C8H13NO3 — CID 142913066

IUPACacetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
SMILESC=C/C(N)=C(/O)C=C.CC(=O)O
InChIInChI=1S/C6H9NO.C2H4O2/c1-3-5(7)6(8)4-2;1-2(3)4/h3-4,8H,1-2,7H2;1H3,(H,3,4)/b6-5-;
InChIKeyLTMLZDKOKHDPCA-YSMBQZINSA-N
MW171.20 g/mol
LogP1.18
Rot. Bonds2

About acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol

acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol (PubChem CID 142913066) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Nameacetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
PubChem CID142913066
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameacetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
SMILESC=C/C(N)=C(/O)C=C.CC(=O)O
InChIInChI=1S/C6H9NO.C2H4O2/c1-3-5(7)6(8)4-2;1-2(3)4/h3-4,8H,1-2,7H2;1H3,(H,3,4)/b6-5-;
InChIKeyLTMLZDKOKHDPCA-YSMBQZINSA-N
XLogP1.18
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol?
The IUPAC name of acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol (CID 142913066) is acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol.
What is the SMILES notation for acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol?
The canonical SMILES for acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol is C=C/C(N)=C(/O)C=C.CC(=O)O.
What is the InChIKey of acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol?
The InChIKey is LTMLZDKOKHDPCA-YSMBQZINSA-N. The full InChI is InChI=1S/C6H9NO.C2H4O2/c1-3-5(7)6(8)4-2;1-2(3)4/h3-4,8H,1-2,7H2;1H3,(H,3,4)/b6-5-;.
What are the key properties of acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol?
acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol has a molecular weight of 171.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 142913066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).