(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione

C13H20O3 — CID 11276154

IUPAC(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9(14)5-6-11(16)13(4)8-10(15)7-12(13,2)3/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,13-/m0/s1
InChIKeyUQAVZDROKSODIJ-BXQPDHIASA-N
MW224.30 g/mol
LogP1.89
Rot. Bonds3

About (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione

(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione (PubChem CID 11276154) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione
PubChem CID11276154
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9(14)5-6-11(16)13(4)8-10(15)7-12(13,2)3/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,13-/m0/s1
InChIKeyUQAVZDROKSODIJ-BXQPDHIASA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione with MolForge

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Related Compounds

(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane
CID 143324005
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
CID 143292981
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 73114088
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 101132228
(10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 172794584
(2E,4E,6E,8E,10E,12Z,14Z,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933255
(2E,4E,6E,8Z,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933258
(E)-hex-3-ene-2,5-dione
CID 5363639
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 11505441
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162912290
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione?
The IUPAC name of (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione (CID 11276154) is (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione is CC(=O)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione?
The InChIKey is UQAVZDROKSODIJ-BXQPDHIASA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)5-6-11(16)13(4)8-10(15)7-12(13,2)3/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,13-/m0/s1.
What are the key properties of (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione?
(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione has a molecular weight of 224.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione is sourced from PubChem (CID 11276154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).