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

C12H20O3 — CID 132606396

IUPAC(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one
SMILESCCCC[C@@H]1C(=O)C=C[C@]1(O)COCC
InChIInChI=1S/C12H20O3/c1-3-5-6-10-11(13)7-8-12(10,14)9-15-4-2/h7-8,10,14H,3-6,9H2,1-2H3/t10-,12+/m1/s1
InChIKeySBTIDSWBSURXBE-PWSUYJOCSA-N
MW212.29 g/mol
LogP1.70
Rot. Bonds6

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

(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one (PubChem CID 132606396) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one
PubChem CID132606396
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one
SMILESCCCC[C@@H]1C(=O)C=C[C@]1(O)COCC
InChIInChI=1S/C12H20O3/c1-3-5-6-10-11(13)7-8-12(10,14)9-15-4-2/h7-8,10,14H,3-6,9H2,1-2H3/t10-,12+/m1/s1
InChIKeySBTIDSWBSURXBE-PWSUYJOCSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one (CID 132606396) is (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one is CCCC[C@@H]1C(=O)C=C[C@]1(O)COCC.
What is the InChIKey of (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one?
The InChIKey is SBTIDSWBSURXBE-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-10-11(13)7-8-12(10,14)9-15-4-2/h7-8,10,14H,3-6,9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one?
(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 132606396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).