(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one

C15H18O3 — CID 11064693

IUPAC(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
SMILESC=CC[C@]1(COCC)Cc2ccccc2OC1=O
InChIInChI=1S/C15H18O3/c1-3-9-15(11-17-4-2)10-12-7-5-6-8-13(12)18-14(15)16/h3,5-8H,1,4,9-11H2,2H3/t15-/m1/s1
InChIKeyBMKHROYALGTBIH-OAHLLOKOSA-N
MW246.31 g/mol
LogP2.75
Rot. Bonds5

About (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one

(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one (PubChem CID 11064693) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one.

Molecular Properties

Compound Name(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
PubChem CID11064693
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
SMILESC=CC[C@]1(COCC)Cc2ccccc2OC1=O
InChIInChI=1S/C15H18O3/c1-3-9-15(11-17-4-2)10-12-7-5-6-8-13(12)18-14(15)16/h3,5-8H,1,4,9-11H2,2H3/t15-/m1/s1
InChIKeyBMKHROYALGTBIH-OAHLLOKOSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
3-ethoxy-3-heptyl-4H-chromen-2-one
CID 59130038
3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one
CID 11289564
bis(2-benzofuran-1,3-dione);ethoxyethane
CID 87972928
ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
CID 135070832
ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
CID 88716262
1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102364638
2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 11521300
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
2,3-diethyl-9H-xanthene
CID 174888406
2,2-diethoxy-3H-inden-1-one
CID 11557601

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one?
The IUPAC name of (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one (CID 11064693) is (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one.
What is the SMILES notation for (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one?
The canonical SMILES for (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one is C=CC[C@]1(COCC)Cc2ccccc2OC1=O.
What is the InChIKey of (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one?
The InChIKey is BMKHROYALGTBIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-9-15(11-17-4-2)10-12-7-5-6-8-13(12)18-14(15)16/h3,5-8H,1,4,9-11H2,2H3/t15-/m1/s1.
What are the key properties of (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one?
(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one is sourced from PubChem (CID 11064693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).