2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate

C20H30O3 — CID 88906640

IUPAC2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate
SMILESC#CC(C)(C)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(C)(C)C#C
InChIInChI=1S/C20H30O3/c1-11-17(3,4)13-19(7,8)15(21)23-16(22)20(9,10)14-18(5,6)12-2/h1-2H,13-14H2,3-10H3
InChIKeyUEWJGAPXMRWMBB-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.21
Rot. Bonds6

About 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate

2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate (PubChem CID 88906640) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate.

Molecular Properties

Compound Name2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate
PubChem CID88906640
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate
SMILESC#CC(C)(C)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(C)(C)C#C
InChIInChI=1S/C20H30O3/c1-11-17(3,4)13-19(7,8)15(21)23-16(22)20(9,10)14-18(5,6)12-2/h1-2H,13-14H2,3-10H3
InChIKeyUEWJGAPXMRWMBB-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate 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 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate?
The IUPAC name of 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate (CID 88906640) is 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate.
What is the SMILES notation for 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate?
The canonical SMILES for 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate is C#CC(C)(C)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(C)(C)C#C.
What is the InChIKey of 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate?
The InChIKey is UEWJGAPXMRWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-17(3,4)13-19(7,8)15(21)23-16(22)20(9,10)14-18(5,6)12-2/h1-2H,13-14H2,3-10H3.
What are the key properties of 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate?
2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate has a molecular weight of 318.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylhex-5-ynoyl 2,2,4,4-tetramethylhex-5-ynoate is sourced from PubChem (CID 88906640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).