3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C11H20N4O2 — CID 107047500

IUPAC3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C11H20N4O2/c1-6-17-10(11(2,3)4)8(16)7-9-12-14-15(5)13-9/h10H,6-7H2,1-5H3
InChIKeyTXILUADJUQPQBQ-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.77
Rot. Bonds5

About 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047500) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047500
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C11H20N4O2/c1-6-17-10(11(2,3)4)8(16)7-9-12-14-15(5)13-9/h10H,6-7H2,1-5H3
InChIKeyTXILUADJUQPQBQ-UHFFFAOYSA-N
XLogP0.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
3-Methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047268
3-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047283
3-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047478
3-Ethoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047481
3-Ethoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107047485
3-Methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107047487
3-Methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047489
3-Ethoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047491
1-Cyclopropyl-1-methoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047493
1-Cyclopropyl-1-ethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047496
3-Methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047498

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047500) is 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is CCOC(C(=O)Cc1nnn(C)n1)C(C)(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is TXILUADJUQPQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6-17-10(11(2,3)4)8(16)7-9-12-14-15(5)13-9/h10H,6-7H2,1-5H3.
What are the key properties of 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 240.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).