(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one

C9H14O2 — CID 139247591

IUPAC(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)[C@H]1C(=O)C=C[C@H]1O
InChIInChI=1S/C9H14O2/c1-9(2,3)8-6(10)4-5-7(8)11/h4-6,8,10H,1-3H3/t6-,8-/m1/s1
InChIKeyPVFHKVMXDDHFON-HTRCEHHLSA-N
MW154.21 g/mol
LogP1.15
Rot. Bonds

About (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one

(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one (PubChem CID 139247591) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one
PubChem CID139247591
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)[C@H]1C(=O)C=C[C@H]1O
InChIInChI=1S/C9H14O2/c1-9(2,3)8-6(10)4-5-7(8)11/h4-6,8,10H,1-3H3/t6-,8-/m1/s1
InChIKeyPVFHKVMXDDHFON-HTRCEHHLSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one (CID 139247591) is (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one is CC(C)(C)[C@H]1C(=O)C=C[C@H]1O.
What is the InChIKey of (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one?
The InChIKey is PVFHKVMXDDHFON-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2,3)8-6(10)4-5-7(8)11/h4-6,8,10H,1-3H3/t6-,8-/m1/s1.
What are the key properties of (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one?
(4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-tert-butyl-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 139247591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).