methyl (E)-4,4-dimethylpent-2-enoate

C8H14O2 — CID 5367816

IUPACmethyl (E)-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)C
InChIInChI=1S/C8H14O2/c1-8(2,3)6-5-7(9)10-4/h5-6H,1-4H3/b6-5+
InChIKeyQXLWRINPDMKVHW-AATRIKPKSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds1

About methyl (E)-4,4-dimethylpent-2-enoate

methyl (E)-4,4-dimethylpent-2-enoate (PubChem CID 5367816) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl (E)-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dimethylpent-2-enoate
PubChem CID5367816
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl (E)-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)C
InChIInChI=1S/C8H14O2/c1-8(2,3)6-5-7(9)10-4/h5-6H,1-4H3/b6-5+
InChIKeyQXLWRINPDMKVHW-AATRIKPKSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 methyl (E)-4,4-dimethylpent-2-enoate?
The IUPAC name of methyl (E)-4,4-dimethylpent-2-enoate (CID 5367816) is methyl (E)-4,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dimethylpent-2-enoate?
The canonical SMILES for methyl (E)-4,4-dimethylpent-2-enoate is COC(=O)/C=C/C(C)(C)C.
What is the InChIKey of methyl (E)-4,4-dimethylpent-2-enoate?
The InChIKey is QXLWRINPDMKVHW-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O2/c1-8(2,3)6-5-7(9)10-4/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-4,4-dimethylpent-2-enoate?
methyl (E)-4,4-dimethylpent-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 5367816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).