(1E)-1-methoxybuta-1,3-diene

C5H8O — CID 5462719

IUPAC(1E)-1-methoxybuta-1,3-diene
SMILESC=C/C=C/OC
InChIInChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3/b5-4+
InChIKeyKOCUMXQOUWPSLK-SNAWJCMRSA-N
MW84.12 g/mol
LogP1.33
Rot. Bonds2

About (1E)-1-methoxybuta-1,3-diene

(1E)-1-methoxybuta-1,3-diene (PubChem CID 5462719) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is (1E)-1-methoxybuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-methoxybuta-1,3-diene
PubChem CID5462719
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Name(1E)-1-methoxybuta-1,3-diene
SMILESC=C/C=C/OC
InChIInChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3/b5-4+
InChIKeyKOCUMXQOUWPSLK-SNAWJCMRSA-N
XLogP1.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxybuta-1,3-diene?
The IUPAC name of (1E)-1-methoxybuta-1,3-diene (CID 5462719) is (1E)-1-methoxybuta-1,3-diene.
What is the SMILES notation for (1E)-1-methoxybuta-1,3-diene?
The canonical SMILES for (1E)-1-methoxybuta-1,3-diene is C=C/C=C/OC.
What is the InChIKey of (1E)-1-methoxybuta-1,3-diene?
The InChIKey is KOCUMXQOUWPSLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3/b5-4+.
What are the key properties of (1E)-1-methoxybuta-1,3-diene?
(1E)-1-methoxybuta-1,3-diene has a molecular weight of 84.12 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxybuta-1,3-diene is sourced from PubChem (CID 5462719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).