(3E)-penta-1,3-diene-1,1,4-triol

C5H8O3 — CID 167098733

IUPAC(3E)-penta-1,3-diene-1,1,4-triol
SMILESC/C(O)=C\C=C(O)O
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3,6-8H,1H3/b4-2+
InChIKeyNZDRRSURHRSQMD-DUXPYHPUSA-N
MW116.12 g/mol
LogP1.41
Rot. Bonds1

About (3E)-penta-1,3-diene-1,1,4-triol

(3E)-penta-1,3-diene-1,1,4-triol (PubChem CID 167098733) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (3E)-penta-1,3-diene-1,1,4-triol.

Molecular Properties

Compound Name(3E)-penta-1,3-diene-1,1,4-triol
PubChem CID167098733
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(3E)-penta-1,3-diene-1,1,4-triol
SMILESC/C(O)=C\C=C(O)O
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3,6-8H,1H3/b4-2+
InChIKeyNZDRRSURHRSQMD-DUXPYHPUSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 51.41
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

5-methylhexa-2,4-dien-2-ol
CID 173388590
(3E,5E)-hepta-1,3,5-triene-2,3,6-triol
CID 89317612
2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
(2E,4E,6E,8E)-5,6-bis(ethenyl)undeca-2,4,6,8,10-pentaene-2,9-diol
CID 130246527
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
(2E,4Z,6E)-7-aminohepta-2,4,6-trien-2-ol
CID 142883344
(2Z,4E,6Z)-octa-2,4,6-triene-2,6-diol
CID 88665396
(2E,4E,6E)-5-tert-butyl-8,8-dimethylnona-2,4,6-trien-2-ol
CID 142208270
(2E,4E)-5-(3-aminocyclobutyl)hexa-2,4-dien-2-ol
CID 153355576

Frequently Asked Questions

What is the IUPAC name of (3E)-penta-1,3-diene-1,1,4-triol?
The IUPAC name of (3E)-penta-1,3-diene-1,1,4-triol (CID 167098733) is (3E)-penta-1,3-diene-1,1,4-triol.
What is the SMILES notation for (3E)-penta-1,3-diene-1,1,4-triol?
The canonical SMILES for (3E)-penta-1,3-diene-1,1,4-triol is C/C(O)=C\C=C(O)O.
What is the InChIKey of (3E)-penta-1,3-diene-1,1,4-triol?
The InChIKey is NZDRRSURHRSQMD-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3,6-8H,1H3/b4-2+.
What are the key properties of (3E)-penta-1,3-diene-1,1,4-triol?
(3E)-penta-1,3-diene-1,1,4-triol has a molecular weight of 116.12 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-penta-1,3-diene-1,1,4-triol is sourced from PubChem (CID 167098733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).