2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid

C21H32N4O2 — CID 21469520

IUPAC2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid
SMILESCCCCCCCCCCCC(c1ccccc1)n1nnc(CC(=O)O)n1
InChIInChI=1S/C21H32N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(18-14-11-10-12-15-18)25-23-20(22-24-25)17-21(26)27/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,26,27)
InChIKeyVUUJOFORNWCBNW-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.81
Rot. Bonds14

About 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid

2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid (PubChem CID 21469520) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid
PubChem CID21469520
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid
SMILESCCCCCCCCCCCC(c1ccccc1)n1nnc(CC(=O)O)n1
InChIInChI=1S/C21H32N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(18-14-11-10-12-15-18)25-23-20(22-24-25)17-21(26)27/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,26,27)
InChIKeyVUUJOFORNWCBNW-UHFFFAOYSA-N
XLogP4.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-dodecyltetrazol-2-yl)heptanoic acid
CID 21469507
2-phenyloctadecanoate
CID 22742145
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512
2-phenylheptanamide
CID 67221214
(1R)-1-phenyloctan-1-ol
CID 12794259
ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate
CID 54159318
bis(1-phenyloctyl) carbonate
CID 67179048
1-isothiocyanatoundecylbenzene
CID 118524912
2-phenyloctadecanoyl chloride
CID 154195260
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid (CID 21469520) is 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid is CCCCCCCCCCCC(c1ccccc1)n1nnc(CC(=O)O)n1.
What is the InChIKey of 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid?
The InChIKey is VUUJOFORNWCBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(18-14-11-10-12-15-18)25-23-20(22-24-25)17-21(26)27/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,26,27).
What are the key properties of 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid?
2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid has a molecular weight of 372.51 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid is sourced from PubChem (CID 21469520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).