4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid

C15H18N4O4 — CID 123953729

IUPAC4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(C(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C15H18N4O4/c1-2-3-11(15(22)23)12(13-16-18-19-17-13)8-9-4-6-10(7-5-9)14(20)21/h4-7,11-12H,2-3,8H2,1H3,(H,20,21)(H,22,23)(H,16,17,18,19)
InChIKeyJDUYICVSZKYLPO-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.73
Rot. Bonds8

About 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid

4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid (PubChem CID 123953729) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
PubChem CID123953729
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(C(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C15H18N4O4/c1-2-3-11(15(22)23)12(13-16-18-19-17-13)8-9-4-6-10(7-5-9)14(20)21/h4-7,11-12H,2-3,8H2,1H3,(H,20,21)(H,22,23)(H,16,17,18,19)
InChIKeyJDUYICVSZKYLPO-UHFFFAOYSA-N
XLogP1.73
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506636
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 140792424
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid?
The IUPAC name of 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid (CID 123953729) is 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid.
What is the SMILES notation for 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid?
The canonical SMILES for 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid is CCCC(C(=O)O)C(Cc1ccc(C(=O)O)cc1)c1nn[nH]n1.
What is the InChIKey of 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid?
The InChIKey is JDUYICVSZKYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-3-11(15(22)23)12(13-16-18-19-17-13)8-9-4-6-10(7-5-9)14(20)21/h4-7,11-12H,2-3,8H2,1H3,(H,20,21)(H,22,23)(H,16,17,18,19).
What are the key properties of 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid?
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid is sourced from PubChem (CID 123953729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).