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

C10H18N4O2 — CID 107047498

IUPAC3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOC(C(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C10H18N4O2/c1-10(2,3)9(16-5)7(15)6-8-11-13-14(4)12-8/h9H,6H2,1-5H3
InChIKeyFECGZURMSJSVQW-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.38
Rot. Bonds4

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

3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047498) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047498
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOC(C(=O)Cc1nnn(C)n1)C(C)(C)C
InChIInChI=1S/C10H18N4O2/c1-10(2,3)9(16-5)7(15)6-8-11-13-14(4)12-8/h9H,6H2,1-5H3
InChIKeyFECGZURMSJSVQW-UHFFFAOYSA-N
XLogP0.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
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
1-(1-Methoxycyclobutyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047475
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047498) is 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is COC(C(=O)Cc1nnn(C)n1)C(C)(C)C.
What is the InChIKey of 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is FECGZURMSJSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(2,3)9(16-5)7(15)6-8-11-13-14(4)12-8/h9H,6H2,1-5H3.
What are the key properties of 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 226.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).