2-methylpropyl (E)-but-2-enoate

C8H14O2 — CID 5365793

IUPAC2-methylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(C)C
InChIInChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyXDOWKOALJBOBBL-SNAWJCMRSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About 2-methylpropyl (E)-but-2-enoate

2-methylpropyl (E)-but-2-enoate (PubChem CID 5365793) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methylpropyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-but-2-enoate
PubChem CID5365793
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(C)C
InChIInChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyXDOWKOALJBOBBL-SNAWJCMRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-but-2-enoate?
The IUPAC name of 2-methylpropyl (E)-but-2-enoate (CID 5365793) is 2-methylpropyl (E)-but-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-but-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-but-2-enoate is C/C=C/C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (E)-but-2-enoate?
The InChIKey is XDOWKOALJBOBBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of 2-methylpropyl (E)-but-2-enoate?
2-methylpropyl (E)-but-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-but-2-enoate is sourced from PubChem (CID 5365793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).