ethane-1,2-diol;(3E)-hexa-1,3-diene

C8H16O2 — CID 87937572

IUPACethane-1,2-diol;(3E)-hexa-1,3-diene
SMILESC=C/C=C/CC.OCCO
InChIInChI=1S/C6H10.C2H6O2/c1-3-5-6-4-2;3-1-2-4/h3,5-6H,1,4H2,2H3;3-4H,1-2H2/b6-5+;
InChIKeyMKJFJCKTJYRJDA-IPZCTEOASA-N
MW144.21 g/mol
LogP1.11
Rot. Bonds3

About ethane-1,2-diol;(3E)-hexa-1,3-diene

ethane-1,2-diol;(3E)-hexa-1,3-diene (PubChem CID 87937572) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is ethane-1,2-diol;(3E)-hexa-1,3-diene.

Molecular Properties

Compound Nameethane-1,2-diol;(3E)-hexa-1,3-diene
PubChem CID87937572
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Nameethane-1,2-diol;(3E)-hexa-1,3-diene
SMILESC=C/C=C/CC.OCCO
InChIInChI=1S/C6H10.C2H6O2/c1-3-5-6-4-2;3-1-2-4/h3,5-6H,1,4H2,2H3;3-4H,1-2H2/b6-5+;
InChIKeyMKJFJCKTJYRJDA-IPZCTEOASA-N
XLogP1.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;(3E)-hexa-1,3-diene?
The IUPAC name of ethane-1,2-diol;(3E)-hexa-1,3-diene (CID 87937572) is ethane-1,2-diol;(3E)-hexa-1,3-diene.
What is the SMILES notation for ethane-1,2-diol;(3E)-hexa-1,3-diene?
The canonical SMILES for ethane-1,2-diol;(3E)-hexa-1,3-diene is C=C/C=C/CC.OCCO.
What is the InChIKey of ethane-1,2-diol;(3E)-hexa-1,3-diene?
The InChIKey is MKJFJCKTJYRJDA-IPZCTEOASA-N. The full InChI is InChI=1S/C6H10.C2H6O2/c1-3-5-6-4-2;3-1-2-4/h3,5-6H,1,4H2,2H3;3-4H,1-2H2/b6-5+;.
What are the key properties of ethane-1,2-diol;(3E)-hexa-1,3-diene?
ethane-1,2-diol;(3E)-hexa-1,3-diene has a molecular weight of 144.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;(3E)-hexa-1,3-diene is sourced from PubChem (CID 87937572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).