(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol

C12H18O4 — CID 143081094

IUPAC(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol
SMILESC#CC(CC)OC1C=CCC(COCO)O1
InChIInChI=1S/C12H18O4/c1-3-10(4-2)15-12-7-5-6-11(16-12)8-14-9-13/h1,5,7,10-13H,4,6,8-9H2,2H3
InChIKeyBZYCUMZZYNUDDS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.05
Rot. Bonds6

About (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol

(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol (PubChem CID 143081094) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol.

Molecular Properties

Compound Name(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol
PubChem CID143081094
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol
SMILESC#CC(CC)OC1C=CCC(COCO)O1
InChIInChI=1S/C12H18O4/c1-3-10(4-2)15-12-7-5-6-11(16-12)8-14-9-13/h1,5,7,10-13H,4,6,8-9H2,2H3
InChIKeyBZYCUMZZYNUDDS-UHFFFAOYSA-N
XLogP1.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol?
The IUPAC name of (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol (CID 143081094) is (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol.
What is the SMILES notation for (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol?
The canonical SMILES for (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol is C#CC(CC)OC1C=CCC(COCO)O1.
What is the InChIKey of (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol?
The InChIKey is BZYCUMZZYNUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-10(4-2)15-12-7-5-6-11(16-12)8-14-9-13/h1,5,7,10-13H,4,6,8-9H2,2H3.
What are the key properties of (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol?
(6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol has a molecular weight of 226.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pent-1-yn-3-yloxy-3,6-dihydro-2H-pyran-2-yl)methoxymethanol is sourced from PubChem (CID 143081094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).