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

C14H20O2 — CID 102083959

IUPAC(2R)-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-/m1/s1
InChIKeyUQCWCRMLDHEXGX-CQSZACIVSA-N
MW220.31 g/mol
LogP3.53
Rot. Bonds3

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

(2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one (PubChem CID 102083959) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one.

Molecular Properties

Compound Name(2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
PubChem CID102083959
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2R)-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-/m1/s1
InChIKeyUQCWCRMLDHEXGX-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The IUPAC name of (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one (CID 102083959) is (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one.
What is the SMILES notation for (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The canonical SMILES for (2R)-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 (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
The InChIKey is UQCWCRMLDHEXGX-CQSZACIVSA-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-/m1/s1.
What are the key properties of (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one?
(2R)-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 (2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one is sourced from PubChem (CID 102083959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).