4-(propoxymethyl)oxan-4-ol

C9H18O3 — CID 79568343

IUPAC4-(propoxymethyl)oxan-4-ol
SMILESCCCOCC1(O)CCOCC1
InChIInChI=1S/C9H18O3/c1-2-5-12-8-9(10)3-6-11-7-4-9/h10H,2-8H2,1H3
InChIKeyINEWLIAXFQXLCM-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.95
Rot. Bonds4

About 4-(propoxymethyl)oxan-4-ol

4-(propoxymethyl)oxan-4-ol (PubChem CID 79568343) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(propoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name4-(propoxymethyl)oxan-4-ol
PubChem CID79568343
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-(propoxymethyl)oxan-4-ol
SMILESCCCOCC1(O)CCOCC1
InChIInChI=1S/C9H18O3/c1-2-5-12-8-9(10)3-6-11-7-4-9/h10H,2-8H2,1H3
InChIKeyINEWLIAXFQXLCM-UHFFFAOYSA-N
XLogP0.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyoxolan-3-yl)methyl]-3-propoxypropanamide
CID 106102852
4-butyloxan-4-ol
CID 65145508
3,3-dimethyl-1-(propoxymethyl)cyclohexan-1-ol
CID 79567262
3-methyl-1-(propoxymethyl)cyclohexan-1-ol
CID 79567780
4-pentyloxan-4-ol
CID 65145510
3,5-dimethyl-1-(propoxymethyl)cyclohexan-1-ol
CID 79566852
4-[(2-butoxyethylamino)methyl]oxan-4-ol
CID 81131048
1-(4-methoxyoxan-4-yl)-2-propoxyethanone
CID 116748657
4-[(methoxyamino)methyl]oxan-4-ol
CID 130638339
N-[4-(bromomethyl)oxan-4-yl]-2-propoxyacetamide
CID 106301018
dipropyl oxane-4,4-dicarboxylate
CID 69415052
1-(4-propoxyoxan-4-yl)propan-1-one
CID 83226055

Frequently Asked Questions

What is the IUPAC name of 4-(propoxymethyl)oxan-4-ol?
The IUPAC name of 4-(propoxymethyl)oxan-4-ol (CID 79568343) is 4-(propoxymethyl)oxan-4-ol.
What is the SMILES notation for 4-(propoxymethyl)oxan-4-ol?
The canonical SMILES for 4-(propoxymethyl)oxan-4-ol is CCCOCC1(O)CCOCC1.
What is the InChIKey of 4-(propoxymethyl)oxan-4-ol?
The InChIKey is INEWLIAXFQXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-5-12-8-9(10)3-6-11-7-4-9/h10H,2-8H2,1H3.
What are the key properties of 4-(propoxymethyl)oxan-4-ol?
4-(propoxymethyl)oxan-4-ol has a molecular weight of 174.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxymethyl)oxan-4-ol is sourced from PubChem (CID 79568343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).