2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene

C12H20 — CID 173395749

IUPAC2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C/CC.C=CC(=C)C
InChIInChI=1S/C7H12.C5H8/c1-4-6-7(3)5-2;1-4-5(2)3/h5-6H,2,4H2,1,3H3;4H,1-2H2,3H3/b7-6+;
InChIKeyNJTBVQSANNHSAE-UHDJGPCESA-N
MW164.29 g/mol
LogP4.28
Rot. Bonds3

About 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene

2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene (PubChem CID 173395749) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
PubChem CID173395749
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C/CC.C=CC(=C)C
InChIInChI=1S/C7H12.C5H8/c1-4-6-7(3)5-2;1-4-5(2)3/h5-6H,2,4H2,1,3H3;4H,1-2H2,3H3/b7-6+;
InChIKeyNJTBVQSANNHSAE-UHDJGPCESA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene?
The IUPAC name of 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene (CID 173395749) is 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene.
What is the SMILES notation for 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene?
The canonical SMILES for 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene is C=C/C(C)=C/CC.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene?
The InChIKey is NJTBVQSANNHSAE-UHDJGPCESA-N. The full InChI is InChI=1S/C7H12.C5H8/c1-4-6-7(3)5-2;1-4-5(2)3/h5-6H,2,4H2,1,3H3;4H,1-2H2,3H3/b7-6+;.
What are the key properties of 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene?
2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene has a molecular weight of 164.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene is sourced from PubChem (CID 173395749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).