(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one

C11H16O2 — CID 102594208

IUPAC(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(O)=C(C)[C@H]1C(C)(C)C
InChIInChI=1S/C11H16O2/c1-6-8(11(3,4)5)7(2)10(13)9(6)12/h8,13H,1H2,2-5H3/t8-/m0/s1
InChIKeyYJRGYWIMQMHCES-QMMMGPOBSA-N
MW180.25 g/mol
LogP2.62
Rot. Bonds

About (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one

(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one (PubChem CID 102594208) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one
PubChem CID102594208
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(O)=C(C)[C@H]1C(C)(C)C
InChIInChI=1S/C11H16O2/c1-6-8(11(3,4)5)7(2)10(13)9(6)12/h8,13H,1H2,2-5H3/t8-/m0/s1
InChIKeyYJRGYWIMQMHCES-QMMMGPOBSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one?
The IUPAC name of (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one (CID 102594208) is (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one is C=C1C(=O)C(O)=C(C)[C@H]1C(C)(C)C.
What is the InChIKey of (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one?
The InChIKey is YJRGYWIMQMHCES-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-8(11(3,4)5)7(2)10(13)9(6)12/h8,13H,1H2,2-5H3/t8-/m0/s1.
What are the key properties of (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one?
(4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butyl-2-hydroxy-3-methyl-5-methylidenecyclopent-2-en-1-one is sourced from PubChem (CID 102594208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).