2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate

C15H28O2 — CID 174351541

IUPAC2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
SMILESC=CC(C)(C)CC(C)(C)C(=O)OCC(C)CC
InChIInChI=1S/C15H28O2/c1-8-12(3)10-17-13(16)15(6,7)11-14(4,5)9-2/h9,12H,2,8,10-11H2,1,3-7H3
InChIKeyQQZOBPKMAOQODX-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.20
Rot. Bonds7

About 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate

2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate (PubChem CID 174351541) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate.

Molecular Properties

Compound Name2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
PubChem CID174351541
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
SMILESC=CC(C)(C)CC(C)(C)C(=O)OCC(C)CC
InChIInChI=1S/C15H28O2/c1-8-12(3)10-17-13(16)15(6,7)11-14(4,5)9-2/h9,12H,2,8,10-11H2,1,3-7H3
InChIKeyQQZOBPKMAOQODX-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate?
The IUPAC name of 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate (CID 174351541) is 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate.
What is the SMILES notation for 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate?
The canonical SMILES for 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate is C=CC(C)(C)CC(C)(C)C(=O)OCC(C)CC.
What is the InChIKey of 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate?
The InChIKey is QQZOBPKMAOQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-12(3)10-17-13(16)15(6,7)11-14(4,5)9-2/h9,12H,2,8,10-11H2,1,3-7H3.
What are the key properties of 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate?
2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate is sourced from PubChem (CID 174351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).