2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate

C14H25NO3 — CID 143828560

IUPAC2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
SMILESCC(C)C(CC(C)(C)C)OCCOC(=O)CC#N
InChIInChI=1S/C14H25NO3/c1-11(2)12(10-14(3,4)5)17-8-9-18-13(16)6-7-15/h11-12H,6,8-10H2,1-5H3
InChIKeyOQYRWYQZSRNEMC-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.92
Rot. Bonds7

About 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate

2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate (PubChem CID 143828560) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate.

Molecular Properties

Compound Name2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
PubChem CID143828560
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
SMILESCC(C)C(CC(C)(C)C)OCCOC(=O)CC#N
InChIInChI=1S/C14H25NO3/c1-11(2)12(10-14(3,4)5)17-8-9-18-13(16)6-7-15/h11-12H,6,8-10H2,1-5H3
InChIKeyOQYRWYQZSRNEMC-UHFFFAOYSA-N
XLogP2.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate?
The IUPAC name of 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate (CID 143828560) is 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate.
What is the SMILES notation for 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate?
The canonical SMILES for 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate is CC(C)C(CC(C)(C)C)OCCOC(=O)CC#N.
What is the InChIKey of 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate?
The InChIKey is OQYRWYQZSRNEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)12(10-14(3,4)5)17-8-9-18-13(16)6-7-15/h11-12H,6,8-10H2,1-5H3.
What are the key properties of 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate?
2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate has a molecular weight of 255.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate is sourced from PubChem (CID 143828560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).