3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol

C21H38O2 — CID 162744752

IUPAC3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol
SMILESOCCCOCCCCCCCCCCCC#CC1CCCC1
InChIInChI=1S/C21H38O2/c22-18-14-20-23-19-13-9-7-5-3-1-2-4-6-8-10-15-21-16-11-12-17-21/h21-22H,1-9,11-14,16-20H2
InChIKeyNQYREXHLHSOJKI-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.48
Rot. Bonds14

About 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol

3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol (PubChem CID 162744752) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol.

Molecular Properties

Compound Name3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol
PubChem CID162744752
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol
SMILESOCCCOCCCCCCCCCCCC#CC1CCCC1
InChIInChI=1S/C21H38O2/c22-18-14-20-23-19-13-9-7-5-3-1-2-4-6-8-10-15-21-16-11-12-17-21/h21-22H,1-9,11-14,16-20H2
InChIKeyNQYREXHLHSOJKI-UHFFFAOYSA-N
XLogP5.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(14-cyclopentyltetradec-13-ynoxy)ethanol
CID 162744238
dodec-1-ynylcycloheptane
CID 11579803
6-(4-methylcyclohexyl)hex-5-yn-1-ol
CID 140577326
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
2-(15-cyclopropylpentadec-14-ynylsulfanyl)ethanol
CID 170688915
3-(2-cyclopentylethoxy)propan-1-ol
CID 174164261
14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane
CID 170689213
3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol
CID 162744237
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
2-(16,16,16-trifluorohexadec-14-ynoxy)ethanol
CID 162744230
2-(6-sulfanylhexoxy)ethanol
CID 88540112

Frequently Asked Questions

What is the IUPAC name of 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol?
The IUPAC name of 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol (CID 162744752) is 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol.
What is the SMILES notation for 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol?
The canonical SMILES for 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol is OCCCOCCCCCCCCCCCC#CC1CCCC1.
What is the InChIKey of 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol?
The InChIKey is NQYREXHLHSOJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c22-18-14-20-23-19-13-9-7-5-3-1-2-4-6-8-10-15-21-16-11-12-17-21/h21-22H,1-9,11-14,16-20H2.
What are the key properties of 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol?
3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol has a molecular weight of 322.53 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-cyclopentyltridec-12-ynoxy)propan-1-ol is sourced from PubChem (CID 162744752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).