3-methyl-1-prop-2-enoxybuta-1,3-diene

C8H12O — CID 71404709

IUPAC3-methyl-1-prop-2-enoxybuta-1,3-diene
SMILESC=CCOC=CC(=C)C
InChIInChI=1S/C8H12O/c1-4-6-9-7-5-8(2)3/h4-5,7H,1-2,6H2,3H3
InChIKeyOAEFEXQCZOXPCP-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.28
Rot. Bonds4

About 3-methyl-1-prop-2-enoxybuta-1,3-diene

3-methyl-1-prop-2-enoxybuta-1,3-diene (PubChem CID 71404709) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-methyl-1-prop-2-enoxybuta-1,3-diene.

Molecular Properties

Compound Name3-methyl-1-prop-2-enoxybuta-1,3-diene
PubChem CID71404709
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-methyl-1-prop-2-enoxybuta-1,3-diene
SMILESC=CCOC=CC(=C)C
InChIInChI=1S/C8H12O/c1-4-6-9-7-5-8(2)3/h4-5,7H,1-2,6H2,3H3
InChIKeyOAEFEXQCZOXPCP-UHFFFAOYSA-N
XLogP2.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

InChI=1/C6H10O/c1-4-6(2)5-7-3/h4H,1-2,5H2,3H
CID 5324108
(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
4-Methyl-2H-pyran
CID 18186136
(1E)-1-ethoxy-2-methylbuta-1,3-diene
CID 10171239
Furan, 2,3-dihydro-3-methylene-
CID 10877051
1-Ethoxy-3-methyl-1,3-butadiene
CID 12627913
1-Methoxy-3-methylbuta-1,3-diene
CID 53717135
1-Ethoxy-2-methyl-1,3-butadiene
CID 53723659
Ethoxyisoprene
CID 53857848
Isoprenyl ether
CID 57029633
1-[(E)-but-1-enoxy]-3-methylbut-2-ene
CID 10582873
2-Ethoxy-3-methylidenepenta-1,4-diene
CID 13540038

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-enoxybuta-1,3-diene?
The IUPAC name of 3-methyl-1-prop-2-enoxybuta-1,3-diene (CID 71404709) is 3-methyl-1-prop-2-enoxybuta-1,3-diene.
What is the SMILES notation for 3-methyl-1-prop-2-enoxybuta-1,3-diene?
The canonical SMILES for 3-methyl-1-prop-2-enoxybuta-1,3-diene is C=CCOC=CC(=C)C.
What is the InChIKey of 3-methyl-1-prop-2-enoxybuta-1,3-diene?
The InChIKey is OAEFEXQCZOXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-9-7-5-8(2)3/h4-5,7H,1-2,6H2,3H3.
What are the key properties of 3-methyl-1-prop-2-enoxybuta-1,3-diene?
3-methyl-1-prop-2-enoxybuta-1,3-diene has a molecular weight of 124.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-enoxybuta-1,3-diene is sourced from PubChem (CID 71404709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).