(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol

C28H34O3 — CID 11531820

IUPAC(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
SMILESOC[C@H](O)COCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H34O3/c29-19-25(30)20-31-18-7-5-3-1-2-4-6-9-21-12-13-24-15-14-22-10-8-11-23-16-17-26(21)28(24)27(22)23/h8,10-17,25,29-30H,1-7,9,18-20H2/t25-/m0/s1
InChIKeySELMKYKIMUJVGR-VWLOTQADSA-N
MW418.58 g/mol
LogP6.23
Rot. Bonds13

About (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol

(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol (PubChem CID 11531820) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
PubChem CID11531820
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
SMILESOC[C@H](O)COCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H34O3/c29-19-25(30)20-31-18-7-5-3-1-2-4-6-9-21-12-13-24-15-14-22-10-8-11-23-16-17-26(21)28(24)27(22)23/h8,10-17,25,29-30H,1-7,9,18-20H2/t25-/m0/s1
InChIKeySELMKYKIMUJVGR-VWLOTQADSA-N
XLogP6.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
3-(pyren-1-ylmethoxy)propane-1,2-diol
CID 58590320
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol
CID 71353760
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
1-hexadecylpyrene
CID 12966317
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
CID 87827841
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
6-(pyren-1-ylmethoxy)hexan-1-amine
CID 59846991

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol?
The IUPAC name of (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol (CID 11531820) is (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol?
The canonical SMILES for (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol is OC[C@H](O)COCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol?
The InChIKey is SELMKYKIMUJVGR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34O3/c29-19-25(30)20-31-18-7-5-3-1-2-4-6-9-21-12-13-24-15-14-22-10-8-11-23-16-17-26(21)28(24)27(22)23/h8,10-17,25,29-30H,1-7,9,18-20H2/t25-/m0/s1.
What are the key properties of (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol?
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol has a molecular weight of 418.58 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol is sourced from PubChem (CID 11531820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).