(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one

C8H12O3 — CID 130875375

IUPAC(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
SMILESCC1=C(CO)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-6(4-9)8(2,11)3-7(5)10/h9,11H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyGIXUXFFXVNDXNZ-QMMMGPOBSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds1

About (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one

(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one (PubChem CID 130875375) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
PubChem CID130875375
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
SMILESCC1=C(CO)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-6(4-9)8(2,11)3-7(5)10/h9,11H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyGIXUXFFXVNDXNZ-QMMMGPOBSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724302
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724276
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 71460287
(4R)-4-hydroxy-2-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
CID 130643878
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 156666492
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-ethoxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 59913073
ethanamine;2,3,5,5-tetramethylcyclohex-2-en-1-one
CID 175273412

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one (CID 130875375) is (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one is CC1=C(CO)[C@@](C)(O)CC1=O.
What is the InChIKey of (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one?
The InChIKey is GIXUXFFXVNDXNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-6(4-9)8(2,11)3-7(5)10/h9,11H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one?
(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 130875375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).