2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate

C13H22O2 — CID 15800965

IUPAC2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate
SMILESC=C(C)CC(C)(C)COC(=O)/C(C)=C/C
InChIInChI=1S/C13H22O2/c1-7-11(4)12(14)15-9-13(5,6)8-10(2)3/h7H,2,8-9H2,1,3-6H3/b11-7+
InChIKeyNSMMDSKFFZIQEI-YRNVUSSQSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds5

About 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate

2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate (PubChem CID 15800965) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate
PubChem CID15800965
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate
SMILESC=C(C)CC(C)(C)COC(=O)/C(C)=C/C
InChIInChI=1S/C13H22O2/c1-7-11(4)12(14)15-9-13(5,6)8-10(2)3/h7H,2,8-9H2,1,3-6H3/b11-7+
InChIKeyNSMMDSKFFZIQEI-YRNVUSSQSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
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 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate (CID 15800965) is 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate is C=C(C)CC(C)(C)COC(=O)/C(C)=C/C.
What is the InChIKey of 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate?
The InChIKey is NSMMDSKFFZIQEI-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-11(4)12(14)15-9-13(5,6)8-10(2)3/h7H,2,8-9H2,1,3-6H3/b11-7+.
What are the key properties of 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate?
2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 15800965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).