buta-1,3-diene;2-(2-hydroxyethoxy)ethanol

C8H16O3 — CID 18352039

IUPACbuta-1,3-diene;2-(2-hydroxyethoxy)ethanol
SMILESC=CC=C.OCCOCCO
InChIInChI=1S/C4H10O3.C4H6/c5-1-3-7-4-2-6;1-3-4-2/h5-6H,1-4H2;3-4H,1-2H2
InChIKeyWCYZGZZPDDPOGP-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.35
Rot. Bonds5

About buta-1,3-diene;2-(2-hydroxyethoxy)ethanol

buta-1,3-diene;2-(2-hydroxyethoxy)ethanol (PubChem CID 18352039) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is buta-1,3-diene;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Namebuta-1,3-diene;2-(2-hydroxyethoxy)ethanol
PubChem CID18352039
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namebuta-1,3-diene;2-(2-hydroxyethoxy)ethanol
SMILESC=CC=C.OCCOCCO
InChIInChI=1S/C4H10O3.C4H6/c5-1-3-7-4-2-6;1-3-4-2/h5-6H,1-4H2;3-4H,1-2H2
InChIKeyWCYZGZZPDDPOGP-UHFFFAOYSA-N
XLogP0.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of buta-1,3-diene;2-(2-hydroxyethoxy)ethanol (CID 18352039) is buta-1,3-diene;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for buta-1,3-diene;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for buta-1,3-diene;2-(2-hydroxyethoxy)ethanol is C=CC=C.OCCOCCO.
What is the InChIKey of buta-1,3-diene;2-(2-hydroxyethoxy)ethanol?
The InChIKey is WCYZGZZPDDPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3.C4H6/c5-1-3-7-4-2-6;1-3-4-2/h5-6H,1-4H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-(2-hydroxyethoxy)ethanol?
buta-1,3-diene;2-(2-hydroxyethoxy)ethanol has a molecular weight of 160.21 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 18352039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).