2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate

C10H16O2 — CID 18993826

IUPAC2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)C
InChIInChI=1S/C5H8O2.C5H8/c1-4(2)5(6)7-3;1-4-5(2)3/h1H2,2-3H3;4H,1-2H2,3H3
InChIKeyNRDDLSFHZLETFD-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.48
Rot. Bonds2

About 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate

2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate (PubChem CID 18993826) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate
PubChem CID18993826
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)C
InChIInChI=1S/C5H8O2.C5H8/c1-4(2)5(6)7-3;1-4-5(2)3/h1H2,2-3H3;4H,1-2H2,3H3
InChIKeyNRDDLSFHZLETFD-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate (CID 18993826) is 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate?
The InChIKey is NRDDLSFHZLETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C5H8/c1-4(2)5(6)7-3;1-4-5(2)3/h1H2,2-3H3;4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate?
2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 18993826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).