1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone

C13H22N4O2 — CID 107047539

IUPAC1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCCOC1(C(=O)Cc2nnn(C)n2)CCCCCC1
InChIInChI=1S/C13H22N4O2/c1-3-19-13(8-6-4-5-7-9-13)11(18)10-12-14-16-17(2)15-12/h3-10H2,1-2H3
InChIKeyBLUCVHIVJCENME-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.45
Rot. Bonds5

About 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107047539) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107047539
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCCOC1(C(=O)Cc2nnn(C)n2)CCCCCC1
InChIInChI=1S/C13H22N4O2/c1-3-19-13(8-6-4-5-7-9-13)11(18)10-12-14-16-17(2)15-12/h3-10H2,1-2H3
InChIKeyBLUCVHIVJCENME-UHFFFAOYSA-N
XLogP1.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107047539) is 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone is CCOC1(C(=O)Cc2nnn(C)n2)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is BLUCVHIVJCENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-19-13(8-6-4-5-7-9-13)11(18)10-12-14-16-17(2)15-12/h3-10H2,1-2H3.
What are the key properties of 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 266.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).