(1E)-1-methoxy-3-methylbuta-1,3-diene

C6H10O — CID 10877062

IUPAC(1E)-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/OC
InChIInChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyCEQACJSYZXQWRM-SNAWJCMRSA-N
MW98.14 g/mol
LogP1.72
Rot. Bonds2

About (1E)-1-methoxy-3-methylbuta-1,3-diene

(1E)-1-methoxy-3-methylbuta-1,3-diene (PubChem CID 10877062) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is (1E)-1-methoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-methoxy-3-methylbuta-1,3-diene
PubChem CID10877062
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name(1E)-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/OC
InChIInChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyCEQACJSYZXQWRM-SNAWJCMRSA-N
XLogP1.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.72
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-methoxy-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-methoxy-3-methylbuta-1,3-diene (CID 10877062) is (1E)-1-methoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-methoxy-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-methoxy-3-methylbuta-1,3-diene is C=C(C)/C=C/OC.
What is the InChIKey of (1E)-1-methoxy-3-methylbuta-1,3-diene?
The InChIKey is CEQACJSYZXQWRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+.
What are the key properties of (1E)-1-methoxy-3-methylbuta-1,3-diene?
(1E)-1-methoxy-3-methylbuta-1,3-diene has a molecular weight of 98.14 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 10877062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).