(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one

C14H20O2 — CID 102083960

IUPAC(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
SMILESCCCC[C@@]1(C)CC=C2C(=O)CCC=C2O1
InChIInChI=1S/C14H20O2/c1-3-4-9-14(2)10-8-11-12(15)6-5-7-13(11)16-14/h7-8H,3-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyUQCWCRMLDHEXGX-AWEZNQCLSA-N
MW220.31 g/mol
LogP3.53
Rot. Bonds3

About (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one

(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one (PubChem CID 102083960) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one.

Molecular Properties

Compound Name(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
PubChem CID102083960
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
SMILESCCCC[C@@]1(C)CC=C2C(=O)CCC=C2O1
InChIInChI=1S/C14H20O2/c1-3-4-9-14(2)10-8-11-12(15)6-5-7-13(11)16-14/h7-8H,3-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyUQCWCRMLDHEXGX-AWEZNQCLSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,6,6,8,8-Hexamethylchromene-5,7-dione
CID 85714133
2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3H-chromen-5-one
CID 135025838
2,2,7,7-Tetramethyl-2,6,7,8-tetrahydro-chromen-5-one
CID 12167853
2,2-Dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione
CID 87478698
2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one
CID 142810385
(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one
CID 142971047
ethane;(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
CID 145474097
2,2,7-Trimethyl-2,6,7,8-tetrahydro-chromen-5-one
CID 12167852
(7S)-2,2,7-trimethyl-7,8-dihydro-6H-chromen-5-one
CID 34179448
(7R)-2,2,7-trimethyl-7,8-dihydro-6H-chromen-5-one
CID 34179452
2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
CID 46901145
[(5E)-5-(cyclohexylmethylidene)-2-methyl-4-oxocyclopenten-1-yl] acetate
CID 60201340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The IUPAC name of (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one (CID 102083960) is (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one.
What is the SMILES notation for (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The canonical SMILES for (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one is CCCC[C@@]1(C)CC=C2C(=O)CCC=C2O1.
What is the InChIKey of (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The InChIKey is UQCWCRMLDHEXGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-9-14(2)10-8-11-12(15)6-5-7-13(11)16-14/h7-8H,3-6,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one is sourced from PubChem (CID 102083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).