3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol

C33H44O4 — CID 59001875

IUPAC3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol
SMILESCCCCCCCCCC(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OCC(O)CO
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-15-31(37-24-29(35)23-34)36-22-10-9-12-25-16-17-28-19-18-26-13-11-14-27-20-21-30(25)33(28)32(26)27/h11,13-14,16-21,29,31,34-35H,2-10,12,15,22-24H2,1H3
InChIKeyVFDSDSHLXMLCQM-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.76
Rot. Bonds18

About 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol

3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol (PubChem CID 59001875) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol
PubChem CID59001875
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol
SMILESCCCCCCCCCC(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OCC(O)CO
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-15-31(37-24-29(35)23-34)36-22-10-9-12-25-16-17-28-19-18-26-13-11-14-27-20-21-30(25)33(28)32(26)27/h11,13-14,16-21,29,31,34-35H,2-10,12,15,22-24H2,1H3
InChIKeyVFDSDSHLXMLCQM-UHFFFAOYSA-N
XLogP7.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol?
The IUPAC name of 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol (CID 59001875) is 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol.
What is the SMILES notation for 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol?
The canonical SMILES for 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol is CCCCCCCCCC(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OCC(O)CO.
What is the InChIKey of 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol?
The InChIKey is VFDSDSHLXMLCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-15-31(37-24-29(35)23-34)36-22-10-9-12-25-16-17-28-19-18-26-13-11-14-27-20-21-30(25)33(28)32(26)27/h11,13-14,16-21,29,31,34-35H,2-10,12,15,22-24H2,1H3.
What are the key properties of 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol?
3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol has a molecular weight of 504.71 g/mol, XLogP of 7.76, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-pyren-1-ylbutoxy)decoxy]propane-1,2-diol is sourced from PubChem (CID 59001875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).