1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol

C12H24O5 — CID 164530106

IUPAC1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol
SMILESCCOC(OCC)C(O)COC1CCOCC1
InChIInChI=1S/C12H24O5/c1-3-15-12(16-4-2)11(13)9-17-10-5-7-14-8-6-10/h10-13H,3-9H2,1-2H3
InChIKeyMYLVOXBNTGFXKH-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.94
Rot. Bonds8

About 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol

1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol (PubChem CID 164530106) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol
PubChem CID164530106
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol
SMILESCCOC(OCC)C(O)COC1CCOCC1
InChIInChI=1S/C12H24O5/c1-3-15-12(16-4-2)11(13)9-17-10-5-7-14-8-6-10/h10-13H,3-9H2,1-2H3
InChIKeyMYLVOXBNTGFXKH-UHFFFAOYSA-N
XLogP0.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-diethoxyethoxy)oxane
CID 63627894
N-[2-ethoxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 123434709
2-ethoxy-1-(oxan-4-yl)butan-1-ol
CID 116711020
1-(2-ethoxynaphthalen-1-yl)oxy-3-(oxan-4-yloxy)propan-2-ol
CID 167904392
N-ethyl-1-(oxan-4-yloxy)pentan-2-amine
CID 62043214
N'-hydroxy-2-methyl-3-(oxan-4-yloxy)propanimidamide
CID 114987791
1-(4-methylcyclohexyl)oxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63711316
1-cyclopentyl-N-ethyl-2-(oxan-4-yloxy)ethanamine
CID 113448631
ethyl 4-(oxan-4-yloxy)-3-oxobutanoate
CID 21253091
2-(oxan-4-yloxymethyl)butane-1-sulfonyl chloride
CID 64999420
1-(4-aminocyclohexyl)oxy-3-methylbutan-2-ol
CID 121379144
(2R)-1,1-diethoxy-3-fluoropropan-2-ol
CID 131846513

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol?
The IUPAC name of 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol (CID 164530106) is 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol.
What is the SMILES notation for 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol?
The canonical SMILES for 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol is CCOC(OCC)C(O)COC1CCOCC1.
What is the InChIKey of 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol?
The InChIKey is MYLVOXBNTGFXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-3-15-12(16-4-2)11(13)9-17-10-5-7-14-8-6-10/h10-13H,3-9H2,1-2H3.
What are the key properties of 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol?
1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol has a molecular weight of 248.32 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol is sourced from PubChem (CID 164530106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).