hexa-4,5-diene-1,4-diol

C6H10O2 — CID 176541004

IUPAChexa-4,5-diene-1,4-diol
SMILESC=C=C(O)CCCO
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h7-8H,1,3-5H2
InChIKeyJHLBGISPPOSZQO-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.99
Rot. Bonds3

About hexa-4,5-diene-1,4-diol

hexa-4,5-diene-1,4-diol (PubChem CID 176541004) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is hexa-4,5-diene-1,4-diol.

Molecular Properties

Compound Namehexa-4,5-diene-1,4-diol
PubChem CID176541004
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Namehexa-4,5-diene-1,4-diol
SMILESC=C=C(O)CCCO
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h7-8H,1,3-5H2
InChIKeyJHLBGISPPOSZQO-UHFFFAOYSA-N
XLogP0.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-4,5-diene-1,4-diol?
The IUPAC name of hexa-4,5-diene-1,4-diol (CID 176541004) is hexa-4,5-diene-1,4-diol.
What is the SMILES notation for hexa-4,5-diene-1,4-diol?
The canonical SMILES for hexa-4,5-diene-1,4-diol is C=C=C(O)CCCO.
What is the InChIKey of hexa-4,5-diene-1,4-diol?
The InChIKey is JHLBGISPPOSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h7-8H,1,3-5H2.
What are the key properties of hexa-4,5-diene-1,4-diol?
hexa-4,5-diene-1,4-diol has a molecular weight of 114.14 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-diene-1,4-diol is sourced from PubChem (CID 176541004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).