3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol

C16H24O4 — CID 104770040

IUPAC3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)CC1CCOc2ccccc21
InChIInChI=1S/C16H24O4/c1-3-18-16(19-4-2)14(17)11-12-9-10-20-15-8-6-5-7-13(12)15/h5-8,12,14,16-17H,3-4,9-11H2,1-2H3
InChIKeyXXVKDWFIWFPMOO-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds7

About 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol

3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol (PubChem CID 104770040) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol
PubChem CID104770040
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)CC1CCOc2ccccc21
InChIInChI=1S/C16H24O4/c1-3-18-16(19-4-2)14(17)11-12-9-10-20-15-8-6-5-7-13(12)15/h5-8,12,14,16-17H,3-4,9-11H2,1-2H3
InChIKeyXXVKDWFIWFPMOO-UHFFFAOYSA-N
XLogP2.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol (CID 104770040) is 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)CC1CCOc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol?
The InChIKey is XXVKDWFIWFPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-18-16(19-4-2)14(17)11-12-9-10-20-15-8-6-5-7-13(12)15/h5-8,12,14,16-17H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol?
3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol has a molecular weight of 280.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 104770040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).