3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid

C13H16N4O3 — CID 3687816

IUPAC3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)
InChIKeyXCZNTVSVPYVPAR-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.52
Rot. Bonds6

About 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid

3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid (PubChem CID 3687816) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
PubChem CID3687816
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)
InChIKeyXCZNTVSVPYVPAR-UHFFFAOYSA-N
XLogP1.52
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid (CID 3687816) is 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid is CC(C)Oc1ccc(C(CC(=O)O)n2cnnn2)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The InChIKey is XCZNTVSVPYVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid has a molecular weight of 276.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid is sourced from PubChem (CID 3687816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).