2,2,3,5-tetramethylhexan-3-yl but-3-enoate

C14H26O2 — CID 88886584

IUPAC2,2,3,5-tetramethylhexan-3-yl but-3-enoate
SMILESC=CCC(=O)OC(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-8-9-12(15)16-14(7,10-11(2)3)13(4,5)6/h8,11H,1,9-10H2,2-7H3
InChIKeyKEIJFNJGEYNDEN-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds5

About 2,2,3,5-tetramethylhexan-3-yl but-3-enoate

2,2,3,5-tetramethylhexan-3-yl but-3-enoate (PubChem CID 88886584) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2,3,5-tetramethylhexan-3-yl but-3-enoate.

Molecular Properties

Compound Name2,2,3,5-tetramethylhexan-3-yl but-3-enoate
PubChem CID88886584
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2,3,5-tetramethylhexan-3-yl but-3-enoate
SMILESC=CCC(=O)OC(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-8-9-12(15)16-14(7,10-11(2)3)13(4,5)6/h8,11H,1,9-10H2,2-7H3
InChIKeyKEIJFNJGEYNDEN-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,5-tetramethylhexan-3-yl but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,5-tetramethylhexan-3-yl but-3-enoate?
The IUPAC name of 2,2,3,5-tetramethylhexan-3-yl but-3-enoate (CID 88886584) is 2,2,3,5-tetramethylhexan-3-yl but-3-enoate.
What is the SMILES notation for 2,2,3,5-tetramethylhexan-3-yl but-3-enoate?
The canonical SMILES for 2,2,3,5-tetramethylhexan-3-yl but-3-enoate is C=CCC(=O)OC(C)(CC(C)C)C(C)(C)C.
What is the InChIKey of 2,2,3,5-tetramethylhexan-3-yl but-3-enoate?
The InChIKey is KEIJFNJGEYNDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-8-9-12(15)16-14(7,10-11(2)3)13(4,5)6/h8,11H,1,9-10H2,2-7H3.
What are the key properties of 2,2,3,5-tetramethylhexan-3-yl but-3-enoate?
2,2,3,5-tetramethylhexan-3-yl but-3-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5-tetramethylhexan-3-yl but-3-enoate is sourced from PubChem (CID 88886584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).