2,2-diethoxy-3,4-dihydrochromene

C13H18O3 — CID 23451598

IUPAC2,2-diethoxy-3,4-dihydrochromene
SMILESCCOC1(OCC)CCc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-3-14-13(15-4-2)10-9-11-7-5-6-8-12(11)16-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyMBZQCCMJVPHHFO-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds4

About 2,2-diethoxy-3,4-dihydrochromene

2,2-diethoxy-3,4-dihydrochromene (PubChem CID 23451598) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-diethoxy-3,4-dihydrochromene.

Molecular Properties

Compound Name2,2-diethoxy-3,4-dihydrochromene
PubChem CID23451598
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-diethoxy-3,4-dihydrochromene
SMILESCCOC1(OCC)CCc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-3-14-13(15-4-2)10-9-11-7-5-6-8-12(11)16-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyMBZQCCMJVPHHFO-UHFFFAOYSA-N
XLogP2.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3,4-dihydrochromene?
The IUPAC name of 2,2-diethoxy-3,4-dihydrochromene (CID 23451598) is 2,2-diethoxy-3,4-dihydrochromene.
What is the SMILES notation for 2,2-diethoxy-3,4-dihydrochromene?
The canonical SMILES for 2,2-diethoxy-3,4-dihydrochromene is CCOC1(OCC)CCc2ccccc2O1.
What is the InChIKey of 2,2-diethoxy-3,4-dihydrochromene?
The InChIKey is MBZQCCMJVPHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-14-13(15-4-2)10-9-11-7-5-6-8-12(11)16-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-diethoxy-3,4-dihydrochromene?
2,2-diethoxy-3,4-dihydrochromene has a molecular weight of 222.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3,4-dihydrochromene is sourced from PubChem (CID 23451598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).