3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one

C16H20O3 — CID 15720806

IUPAC3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one
SMILESCCC1C(=O)Oc2ccccc2C1CC(=O)C(C)C
InChIInChI=1S/C16H20O3/c1-4-11-13(9-14(17)10(2)3)12-7-5-6-8-15(12)19-16(11)18/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyNSSKACVTJHWCBD-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.33
Rot. Bonds4

About 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one

3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one (PubChem CID 15720806) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one
PubChem CID15720806
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one
SMILESCCC1C(=O)Oc2ccccc2C1CC(=O)C(C)C
InChIInChI=1S/C16H20O3/c1-4-11-13(9-14(17)10(2)3)12-7-5-6-8-15(12)19-16(11)18/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyNSSKACVTJHWCBD-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91217558
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(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
CID 101158783
2-(9H-xanthen-9-yl)acetic acid
CID 834662
(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11870161
(1R,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11865340
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate
CID 139186777
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
(4R)-4-ethyl-4H-isochromene-1,3-dione
CID 98468505

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one (CID 15720806) is 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one is CCC1C(=O)Oc2ccccc2C1CC(=O)C(C)C.
What is the InChIKey of 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one?
The InChIKey is NSSKACVTJHWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-11-13(9-14(17)10(2)3)12-7-5-6-8-15(12)19-16(11)18/h5-8,10-11,13H,4,9H2,1-3H3.
What are the key properties of 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one?
3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 15720806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).