3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene

C9H14O — CID 71404710

IUPAC3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene
SMILESC=C(C)C=COCC(=C)C
InChIInChI=1S/C9H14O/c1-8(2)5-6-10-7-9(3)4/h5-6H,1,3,7H2,2,4H3
InChIKeyHGPRGHWFDVPYBH-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene

3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene (PubChem CID 71404710) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene.

Molecular Properties

Compound Name3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene
PubChem CID71404710
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene
SMILESC=C(C)C=COCC(=C)C
InChIInChI=1S/C9H14O/c1-8(2)5-6-10-7-9(3)4/h5-6H,1,3,7H2,2,4H3
InChIKeyHGPRGHWFDVPYBH-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene?
The IUPAC name of 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene (CID 71404710) is 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene.
What is the SMILES notation for 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene?
The canonical SMILES for 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene is C=C(C)C=COCC(=C)C.
What is the InChIKey of 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene?
The InChIKey is HGPRGHWFDVPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)5-6-10-7-9(3)4/h5-6H,1,3,7H2,2,4H3.
What are the key properties of 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene?
3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene has a molecular weight of 138.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-diene is sourced from PubChem (CID 71404710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).