(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one

C16H20O3 — CID 101434570

IUPAC(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one
SMILESCC[C@]1(C)CC(=O)Oc2cccc(CCC(C)=O)c21
InChIInChI=1S/C16H20O3/c1-4-16(3)10-14(18)19-13-7-5-6-12(15(13)16)9-8-11(2)17/h5-7H,4,8-10H2,1-3H3/t16-/m1/s1
InChIKeyIITHITWCKVTGNH-MRXNPFEDSA-N
MW260.33 g/mol
LogP3.18
Rot. Bonds4

About (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one

(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one (PubChem CID 101434570) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one.

Molecular Properties

Compound Name(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one
PubChem CID101434570
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one
SMILESCC[C@]1(C)CC(=O)Oc2cccc(CCC(C)=O)c21
InChIInChI=1S/C16H20O3/c1-4-16(3)10-14(18)19-13-7-5-6-12(15(13)16)9-8-11(2)17/h5-7H,4,8-10H2,1-3H3/t16-/m1/s1
InChIKeyIITHITWCKVTGNH-MRXNPFEDSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one?
The IUPAC name of (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one (CID 101434570) is (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one.
What is the SMILES notation for (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one?
The canonical SMILES for (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one is CC[C@]1(C)CC(=O)Oc2cccc(CCC(C)=O)c21.
What is the InChIKey of (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one?
The InChIKey is IITHITWCKVTGNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-16(3)10-14(18)19-13-7-5-6-12(15(13)16)9-8-11(2)17/h5-7H,4,8-10H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one?
(4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-4-methyl-5-(3-oxobutyl)-3H-chromen-2-one is sourced from PubChem (CID 101434570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).