1-Methoxy-3-methylbuta-1,3-diene

C6H10O — CID 53717135

IUPAC1-methoxy-3-methylbuta-1,3-diene
SMILESCC(=C)C=COC
InChIInChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3
InChIKeyCEQACJSYZXQWRM-UHFFFAOYSA-N
MW98.14 g/mol
LogP2.10
Rot. Bonds2

About 1-Methoxy-3-methylbuta-1,3-diene

1-Methoxy-3-methylbuta-1,3-diene (PubChem CID 53717135) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 1-methoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1-Methoxy-3-methylbuta-1,3-diene
PubChem CID53717135
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name1-methoxy-3-methylbuta-1,3-diene
SMILESCC(=C)C=COC
InChIInChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3
InChIKeyCEQACJSYZXQWRM-UHFFFAOYSA-N
XLogP2.10
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity82

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 52.10
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'}

Analyze 1-Methoxy-3-methylbuta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methoxy-1,3-butadiene
CID 5462719
cis-1-Butenyl ethyl ether
CID 5364930
(E)-1-Methoxy-1-butene
CID 5366228
1-Ethoxybut-1-ene
CID 138375
1-Methoxybuta-1,3-diene
CID 18213
cis-1,3-Butadien-1-yl ethyl ether
CID 5462979
1-Butene, 1-methoxy-
CID 94402
cis-1-Methoxy-1-butene
CID 5366227
trans-1-Ethoxy-buta-1,3-diene
CID 5462978
Isobutenyl vinyl ether
CID 21625926
(E)-1-Methoxy-3-methyl-1-butene
CID 5367934
1-Ethoxy-buta-1,3-diene
CID 140582

Frequently Asked Questions

What is the IUPAC name of 1-Methoxy-3-methylbuta-1,3-diene?
The IUPAC name of 1-Methoxy-3-methylbuta-1,3-diene (CID 53717135) is 1-methoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for 1-Methoxy-3-methylbuta-1,3-diene?
The canonical SMILES for 1-Methoxy-3-methylbuta-1,3-diene is CC(=C)C=COC.
What is the InChIKey of 1-Methoxy-3-methylbuta-1,3-diene?
The InChIKey is CEQACJSYZXQWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3.
What are the key properties of 1-Methoxy-3-methylbuta-1,3-diene?
1-Methoxy-3-methylbuta-1,3-diene has a molecular weight of 98.14 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 53717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).