(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione

C12H18O3 — CID 163193543

IUPAC(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione
SMILESCCC/C1=C\[C@H](O)C(=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-2-5-9-8-12(15)11(14)7-4-3-6-10(9)13/h8,12,15H,2-7H2,1H3/b9-8+/t12-/m0/s1
InChIKeySHBIDJYLDPOJLG-BCPZQOPPSA-N
MW210.27 g/mol
LogP1.79
Rot. Bonds2

About (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione

(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione (PubChem CID 163193543) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione.

Molecular Properties

Compound Name(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione
PubChem CID163193543
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione
SMILESCCC/C1=C\[C@H](O)C(=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-2-5-9-8-12(15)11(14)7-4-3-6-10(9)13/h8,12,15H,2-7H2,1H3/b9-8+/t12-/m0/s1
InChIKeySHBIDJYLDPOJLG-BCPZQOPPSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione?
The IUPAC name of (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione (CID 163193543) is (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione.
What is the SMILES notation for (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione?
The canonical SMILES for (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione is CCC/C1=C\[C@H](O)C(=O)CCCCC1=O.
What is the InChIKey of (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione?
The InChIKey is SHBIDJYLDPOJLG-BCPZQOPPSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-5-9-8-12(15)11(14)7-4-3-6-10(9)13/h8,12,15H,2-7H2,1H3/b9-8+/t12-/m0/s1.
What are the key properties of (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione?
(2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione has a molecular weight of 210.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S)-4-hydroxy-2-propylcyclonon-2-ene-1,5-dione is sourced from PubChem (CID 163193543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).