hexa-1,4-diene;hydrate

C6H12O — CID 162019515

IUPAChexa-1,4-diene;hydrate
SMILESC=CCC=CC.O
InChIInChI=1S/C6H10.H2O/c1-3-5-6-4-2;/h3-4,6H,1,5H2,2H3;1H2
InChIKeyGQICKOVSRWYZJF-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.31
Rot. Bonds2

About hexa-1,4-diene;hydrate

hexa-1,4-diene;hydrate (PubChem CID 162019515) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is hexa-1,4-diene;hydrate.

Molecular Properties

Compound Namehexa-1,4-diene;hydrate
PubChem CID162019515
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Namehexa-1,4-diene;hydrate
SMILESC=CCC=CC.O
InChIInChI=1S/C6H10.H2O/c1-3-5-6-4-2;/h3-4,6H,1,5H2,2H3;1H2
InChIKeyGQICKOVSRWYZJF-UHFFFAOYSA-N
XLogP1.31
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-1,4-diene;hydrate?
The IUPAC name of hexa-1,4-diene;hydrate (CID 162019515) is hexa-1,4-diene;hydrate.
What is the SMILES notation for hexa-1,4-diene;hydrate?
The canonical SMILES for hexa-1,4-diene;hydrate is C=CCC=CC.O.
What is the InChIKey of hexa-1,4-diene;hydrate?
The InChIKey is GQICKOVSRWYZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.H2O/c1-3-5-6-4-2;/h3-4,6H,1,5H2,2H3;1H2.
What are the key properties of hexa-1,4-diene;hydrate?
hexa-1,4-diene;hydrate has a molecular weight of 100.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,4-diene;hydrate is sourced from PubChem (CID 162019515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).