2-(5-dodecyltetrazol-2-yl)heptanoic acid

C20H38N4O2 — CID 21469507

IUPAC2-(5-dodecyltetrazol-2-yl)heptanoic acid
SMILESCCCCCCCCCCCCc1nnn(C(CCCCC)C(=O)O)n1
InChIInChI=1S/C20H38N4O2/c1-3-5-7-8-9-10-11-12-13-15-17-19-21-23-24(22-19)18(20(25)26)16-14-6-4-2/h18H,3-17H2,1-2H3,(H,25,26)
InChIKeyPMRVEKNTRCTXAG-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.34
Rot. Bonds17

About 2-(5-dodecyltetrazol-2-yl)heptanoic acid

2-(5-dodecyltetrazol-2-yl)heptanoic acid (PubChem CID 21469507) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-(5-dodecyltetrazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name2-(5-dodecyltetrazol-2-yl)heptanoic acid
PubChem CID21469507
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Name2-(5-dodecyltetrazol-2-yl)heptanoic acid
SMILESCCCCCCCCCCCCc1nnn(C(CCCCC)C(=O)O)n1
InChIInChI=1S/C20H38N4O2/c1-3-5-7-8-9-10-11-12-13-15-17-19-21-23-24(22-19)18(20(25)26)16-14-6-4-2/h18H,3-17H2,1-2H3,(H,25,26)
InChIKeyPMRVEKNTRCTXAG-UHFFFAOYSA-N
XLogP5.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.34
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-nonan-2-yl-5-propyltetrazole
CID 177419840
2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate
CID 21469547
2-[2-(1-phenyldodecyl)tetrazol-5-yl]acetic acid
CID 21469520
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2,2-dimethylpropyl)-5-hexyltetrazole
CID 69030471
2-imidazol-1-yltridecanoic acid
CID 69479791
2-hexylpentacosanoic acid
CID 158257677
(2S)-2-heptyldecanoic acid
CID 171991627
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073

Frequently Asked Questions

What is the IUPAC name of 2-(5-dodecyltetrazol-2-yl)heptanoic acid?
The IUPAC name of 2-(5-dodecyltetrazol-2-yl)heptanoic acid (CID 21469507) is 2-(5-dodecyltetrazol-2-yl)heptanoic acid.
What is the SMILES notation for 2-(5-dodecyltetrazol-2-yl)heptanoic acid?
The canonical SMILES for 2-(5-dodecyltetrazol-2-yl)heptanoic acid is CCCCCCCCCCCCc1nnn(C(CCCCC)C(=O)O)n1.
What is the InChIKey of 2-(5-dodecyltetrazol-2-yl)heptanoic acid?
The InChIKey is PMRVEKNTRCTXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-3-5-7-8-9-10-11-12-13-15-17-19-21-23-24(22-19)18(20(25)26)16-14-6-4-2/h18H,3-17H2,1-2H3,(H,25,26).
What are the key properties of 2-(5-dodecyltetrazol-2-yl)heptanoic acid?
2-(5-dodecyltetrazol-2-yl)heptanoic acid has a molecular weight of 366.55 g/mol, XLogP of 5.34, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dodecyltetrazol-2-yl)heptanoic acid is sourced from PubChem (CID 21469507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).