2-methylbuta-1,3-diene;2-methylprop-2-enoic acid

C9H14O2 — CID 87073054

IUPAC2-methylbuta-1,3-diene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=C)C
InChIInChI=1S/C5H8.C4H6O2/c1-4-5(2)3;1-3(2)4(5)6/h4H,1-2H2,3H3;1H2,2H3,(H,5,6)
InChIKeyRWOSATAYZLTNOV-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.40
Rot. Bonds2

About 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid

2-methylbuta-1,3-diene;2-methylprop-2-enoic acid (PubChem CID 87073054) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylprop-2-enoic acid
PubChem CID87073054
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methylbuta-1,3-diene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=C)C
InChIInChI=1S/C5H8.C4H6O2/c1-4-5(2)3;1-3(2)4(5)6/h4H,1-2H2,3H3;1H2,2H3,(H,5,6)
InChIKeyRWOSATAYZLTNOV-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid (CID 87073054) is 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid?
The InChIKey is RWOSATAYZLTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H6O2/c1-4-5(2)3;1-3(2)4(5)6/h4H,1-2H2,3H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid?
2-methylbuta-1,3-diene;2-methylprop-2-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylprop-2-enoic acid is sourced from PubChem (CID 87073054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).