2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate

C17H31N4O2- — CID 21469547

IUPAC2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate
SMILESCCCCCCCCCCCCc1nnn(C(C)(C)C(=O)[O-])n1
InChIInChI=1S/C17H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20-21(19-15)17(2,3)16(22)23/h4-14H2,1-3H3,(H,22,23)/p-1
InChIKeyNPTFHAQEPBBRCG-UHFFFAOYSA-M
MW323.46 g/mol
LogP2.62
Rot. Bonds13

About 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate

2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate (PubChem CID 21469547) has the molecular formula C17H31N4O2- and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Name2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate
PubChem CID21469547
Molecular FormulaC17H31N4O2-
Molecular Weight323.46 g/mol
Exact Mass323.25
IUPAC Name2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate
SMILESCCCCCCCCCCCCc1nnn(C(C)(C)C(=O)[O-])n1
InChIInChI=1S/C17H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20-21(19-15)17(2,3)16(22)23/h4-14H2,1-3H3,(H,22,23)/p-1
InChIKeyNPTFHAQEPBBRCG-UHFFFAOYSA-M
XLogP2.62
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-(trifluoromethyl)tetrazole
CID 69032079
2-(2,2-dimethylpropyl)-5-hexyltetrazole
CID 69030471
2-(5-dodecyltetrazol-2-yl)heptanoic acid
CID 21469507
2-fluoro-5-pentyltetrazole
CID 69031362
bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)
CID 100945968
5-pentyltetrazole-2-carbonitrile
CID 69030724
tributyl-[5-[6-(2-tributylstannyltetrazol-5-yl)hexyl]tetrazol-2-yl]stannane
CID 177385482
2-hexyl-2-methylpentadecanoate
CID 57350898
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
3-(5-decyltetrazol-2-yl)propyl-triethoxysilane
CID 142547971
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211

Frequently Asked Questions

What is the IUPAC name of 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate?
The IUPAC name of 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate (CID 21469547) is 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate.
What is the SMILES notation for 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate?
The canonical SMILES for 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate is CCCCCCCCCCCCc1nnn(C(C)(C)C(=O)[O-])n1.
What is the InChIKey of 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate?
The InChIKey is NPTFHAQEPBBRCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20-21(19-15)17(2,3)16(22)23/h4-14H2,1-3H3,(H,22,23)/p-1.
What are the key properties of 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate?
2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate has a molecular weight of 323.46 g/mol, XLogP of 2.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 21469547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).