6-(pentoxymethoxy)hex-3-yn-1-ol

C12H22O3 — CID 164728484

IUPAC6-(pentoxymethoxy)hex-3-yn-1-ol
SMILESCCCCCOCOCCC#CCCO
InChIInChI=1S/C12H22O3/c1-2-3-7-10-14-12-15-11-8-5-4-6-9-13/h13H,2-3,6-12H2,1H3
InChIKeyOWFODZKTFMYDHL-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.94
Rot. Bonds9

About 6-(pentoxymethoxy)hex-3-yn-1-ol

6-(pentoxymethoxy)hex-3-yn-1-ol (PubChem CID 164728484) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 6-(pentoxymethoxy)hex-3-yn-1-ol.

Molecular Properties

Compound Name6-(pentoxymethoxy)hex-3-yn-1-ol
PubChem CID164728484
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name6-(pentoxymethoxy)hex-3-yn-1-ol
SMILESCCCCCOCOCCC#CCCO
InChIInChI=1S/C12H22O3/c1-2-3-7-10-14-12-15-11-8-5-4-6-9-13/h13H,2-3,6-12H2,1H3
InChIKeyOWFODZKTFMYDHL-UHFFFAOYSA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(pentoxymethoxy)hex-3-yn-1-ol?
The IUPAC name of 6-(pentoxymethoxy)hex-3-yn-1-ol (CID 164728484) is 6-(pentoxymethoxy)hex-3-yn-1-ol.
What is the SMILES notation for 6-(pentoxymethoxy)hex-3-yn-1-ol?
The canonical SMILES for 6-(pentoxymethoxy)hex-3-yn-1-ol is CCCCCOCOCCC#CCCO.
What is the InChIKey of 6-(pentoxymethoxy)hex-3-yn-1-ol?
The InChIKey is OWFODZKTFMYDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-7-10-14-12-15-11-8-5-4-6-9-13/h13H,2-3,6-12H2,1H3.
What are the key properties of 6-(pentoxymethoxy)hex-3-yn-1-ol?
6-(pentoxymethoxy)hex-3-yn-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentoxymethoxy)hex-3-yn-1-ol is sourced from PubChem (CID 164728484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).