11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate

C30H49N3O9 — CID 70930799

IUPAC11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate
SMILESO=C(OCCCCCCCCCCCn1cc(COC(COCC(O)CO)COCC(O)CO)nn1)c1ccccc1
InChIInChI=1S/C30H49N3O9/c34-18-27(36)21-39-23-29(24-40-22-28(37)19-35)42-20-26-17-33(32-31-26)15-11-6-4-2-1-3-5-7-12-16-41-30(38)25-13-9-8-10-14-25/h8-10,13-14,17,27-29,34-37H,1-7,11-12,15-16,18-24H2
InChIKeyBXGKRRDPSRWGGY-UHFFFAOYSA-N
MW595.73 g/mol
LogP2.27
Rot. Bonds26

About 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate

11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate (PubChem CID 70930799) has the molecular formula C30H49N3O9 and a molecular weight of 595.73 g/mol. Its IUPAC name is 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate.

Molecular Properties

Compound Name11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate
PubChem CID70930799
Molecular FormulaC30H49N3O9
Molecular Weight595.73 g/mol
Exact Mass595.35
IUPAC Name11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate
SMILESO=C(OCCCCCCCCCCCn1cc(COC(COCC(O)CO)COCC(O)CO)nn1)c1ccccc1
InChIInChI=1S/C30H49N3O9/c34-18-27(36)21-39-23-29(24-40-22-28(37)19-35)42-20-26-17-33(32-31-26)15-11-6-4-2-1-3-5-7-12-16-41-30(38)25-13-9-8-10-14-25/h8-10,13-14,17,27-29,34-37H,1-7,11-12,15-16,18-24H2
InChIKeyBXGKRRDPSRWGGY-UHFFFAOYSA-N
XLogP2.27
TPSA165.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate?
The IUPAC name of 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate (CID 70930799) is 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate.
What is the SMILES notation for 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate?
The canonical SMILES for 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate is O=C(OCCCCCCCCCCCn1cc(COC(COCC(O)CO)COCC(O)CO)nn1)c1ccccc1.
What is the InChIKey of 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate?
The InChIKey is BXGKRRDPSRWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O9/c34-18-27(36)21-39-23-29(24-40-22-28(37)19-35)42-20-26-17-33(32-31-26)15-11-6-4-2-1-3-5-7-12-16-41-30(38)25-13-9-8-10-14-25/h8-10,13-14,17,27-29,34-37H,1-7,11-12,15-16,18-24H2.
What are the key properties of 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate?
11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate has a molecular weight of 595.73 g/mol, XLogP of 2.27, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate is sourced from PubChem (CID 70930799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).