7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol

C14H27N3O3 — CID 170654397

IUPAC7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol
SMILES[2H]COCCOCc1cn(CCCCCC(C)(C)O)nn1
InChIInChI=1S/C14H27N3O3/c1-14(2,18)7-5-4-6-8-17-11-13(15-16-17)12-20-10-9-19-3/h11,18H,4-10,12H2,1-3H3/i3D
InChIKeyYDMANPFHEGXKEP-WFVSFCRTSA-N
MW286.39 g/mol
LogP1.77
Rot. Bonds12

About 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol

7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol (PubChem CID 170654397) has the molecular formula C14H27N3O3 and a molecular weight of 286.39 g/mol. Its IUPAC name is 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol
PubChem CID170654397
Molecular FormulaC14H27N3O3
Molecular Weight286.39 g/mol
Exact Mass286.21
IUPAC Name7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol
SMILES[2H]COCCOCc1cn(CCCCCC(C)(C)O)nn1
InChIInChI=1S/C14H27N3O3/c1-14(2,18)7-5-4-6-8-17-11-13(15-16-17)12-20-10-9-19-3/h11,18H,4-10,12H2,1-3H3/i3D
InChIKeyYDMANPFHEGXKEP-WFVSFCRTSA-N
XLogP1.77
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol?
The IUPAC name of 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol (CID 170654397) is 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol is [2H]COCCOCc1cn(CCCCCC(C)(C)O)nn1.
What is the InChIKey of 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol?
The InChIKey is YDMANPFHEGXKEP-WFVSFCRTSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,18)7-5-4-6-8-17-11-13(15-16-17)12-20-10-9-19-3/h11,18H,4-10,12H2,1-3H3/i3D.
What are the key properties of 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol?
7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol has a molecular weight of 286.39 g/mol, XLogP of 1.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(deuteriomethoxy)ethoxymethyl]triazol-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 170654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).