2-methylprop-2-enyl (E)-2-methylbut-2-enoate

C9H14O2 — CID 6437426

IUPAC2-methylprop-2-enyl (E)-2-methylbut-2-enoate
SMILESC=C(C)COC(=O)/C(C)=C/C
InChIInChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5+
InChIKeyPNRCWIZNCBKLMH-VMPITWQZSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About 2-methylprop-2-enyl (E)-2-methylbut-2-enoate

2-methylprop-2-enyl (E)-2-methylbut-2-enoate (PubChem CID 6437426) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methylprop-2-enyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enyl (E)-2-methylbut-2-enoate
PubChem CID6437426
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methylprop-2-enyl (E)-2-methylbut-2-enoate
SMILESC=C(C)COC(=O)/C(C)=C/C
InChIInChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5+
InChIKeyPNRCWIZNCBKLMH-VMPITWQZSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-methylprop-2-enyl (E)-2-methylbut-2-enoate (CID 6437426) is 2-methylprop-2-enyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-methylprop-2-enyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-methylprop-2-enyl (E)-2-methylbut-2-enoate is C=C(C)COC(=O)/C(C)=C/C.
What is the InChIKey of 2-methylprop-2-enyl (E)-2-methylbut-2-enoate?
The InChIKey is PNRCWIZNCBKLMH-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5+.
What are the key properties of 2-methylprop-2-enyl (E)-2-methylbut-2-enoate?
2-methylprop-2-enyl (E)-2-methylbut-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6437426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).