3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid

C15H26N4O2 — CID 114459357

IUPAC3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1nnnc1CC1CCCCCC1
InChIInChI=1S/C15H26N4O2/c1-2-7-13(11-15(20)21)19-14(16-17-18-19)10-12-8-5-3-4-6-9-12/h12-13H,2-11H2,1H3,(H,20,21)
InChIKeyMLHIIVKUSJPASS-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.00
Rot. Bonds7

About 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid

3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid (PubChem CID 114459357) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid
PubChem CID114459357
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1nnnc1CC1CCCCCC1
InChIInChI=1S/C15H26N4O2/c1-2-7-13(11-15(20)21)19-14(16-17-18-19)10-12-8-5-3-4-6-9-12/h12-13H,2-11H2,1H3,(H,20,21)
InChIKeyMLHIIVKUSJPASS-UHFFFAOYSA-N
XLogP3.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid?
The IUPAC name of 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid (CID 114459357) is 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1nnnc1CC1CCCCCC1.
What is the InChIKey of 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid?
The InChIKey is MLHIIVKUSJPASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-2-7-13(11-15(20)21)19-14(16-17-18-19)10-12-8-5-3-4-6-9-12/h12-13H,2-11H2,1H3,(H,20,21).
What are the key properties of 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid?
3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid has a molecular weight of 294.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 114459357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).