(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one

C8H12O3 — CID 11040921

IUPAC(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one
SMILESCCCC1=CC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3/t7-,8-/m0/s1
InChIKeyLFRFNLMDZHTVHB-YUMQZZPRSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds2

About (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one

(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one (PubChem CID 11040921) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one
PubChem CID11040921
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one
SMILESCCCC1=CC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3/t7-,8-/m0/s1
InChIKeyLFRFNLMDZHTVHB-YUMQZZPRSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one (CID 11040921) is (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one is CCCC1=CC(=O)[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one?
The InChIKey is LFRFNLMDZHTVHB-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3/t7-,8-/m0/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one?
(4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-3-propylcyclopent-2-en-1-one is sourced from PubChem (CID 11040921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).