ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate

C21H38N4O2 — CID 10619675

IUPACethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCn1nnc(C2(C(=O)OCC)CCCC2)n1
InChIInChI=1S/C21H38N4O2/c1-3-5-6-7-8-9-10-11-12-15-18-25-23-19(22-24-25)21(16-13-14-17-21)20(26)27-4-2/h3-18H2,1-2H3
InChIKeyDSKHMNLBXMASSO-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.97
Rot. Bonds14

About ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate

ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate (PubChem CID 10619675) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate
PubChem CID10619675
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Nameethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCn1nnc(C2(C(=O)OCC)CCCC2)n1
InChIInChI=1S/C21H38N4O2/c1-3-5-6-7-8-9-10-11-12-15-18-25-23-19(22-24-25)21(16-13-14-17-21)20(26)27-4-2/h3-18H2,1-2H3
InChIKeyDSKHMNLBXMASSO-UHFFFAOYSA-N
XLogP4.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate (CID 10619675) is ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate is CCCCCCCCCCCCn1nnc(C2(C(=O)OCC)CCCC2)n1.
What is the InChIKey of ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate?
The InChIKey is DSKHMNLBXMASSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-3-5-6-7-8-9-10-11-12-15-18-25-23-19(22-24-25)21(16-13-14-17-21)20(26)27-4-2/h3-18H2,1-2H3.
What are the key properties of ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate?
ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate has a molecular weight of 378.56 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10619675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).