(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one

C8H12O2 — CID 10441783

IUPAC(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)[C@@H]1C(=O)C=C[C@H]1O
InChIInChI=1S/C8H12O2/c1-5(2)8-6(9)3-4-7(8)10/h3-6,8-9H,1-2H3/t6-,8+/m1/s1
InChIKeyDHZISXYGHCFXSZ-SVRRBLITSA-N
MW140.18 g/mol
LogP0.76
Rot. Bonds1

About (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one

(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one (PubChem CID 10441783) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one
PubChem CID10441783
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)[C@@H]1C(=O)C=C[C@H]1O
InChIInChI=1S/C8H12O2/c1-5(2)8-6(9)3-4-7(8)10/h3-6,8-9H,1-2H3/t6-,8+/m1/s1
InChIKeyDHZISXYGHCFXSZ-SVRRBLITSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one (CID 10441783) is (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one is CC(C)[C@@H]1C(=O)C=C[C@H]1O.
What is the InChIKey of (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is DHZISXYGHCFXSZ-SVRRBLITSA-N. The full InChI is InChI=1S/C8H12O2/c1-5(2)8-6(9)3-4-7(8)10/h3-6,8-9H,1-2H3/t6-,8+/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one?
(4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 10441783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).