2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione

C14H24O3 — CID 10752554

IUPAC2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione
SMILESCC(=O)CCC(O)C(=O)[C@@]1(C)CCCC1(C)C
InChIInChI=1S/C14H24O3/c1-10(15)6-7-11(16)12(17)14(4)9-5-8-13(14,2)3/h11,16H,5-9H2,1-4H3/t11?,14-/m1/s1
InChIKeyZZSCNADZZWBGGM-SBXXRYSUSA-N
MW240.34 g/mol
LogP2.50
Rot. Bonds5

About 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione

2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione (PubChem CID 10752554) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione.

Molecular Properties

Compound Name2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione
PubChem CID10752554
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione
SMILESCC(=O)CCC(O)C(=O)[C@@]1(C)CCCC1(C)C
InChIInChI=1S/C14H24O3/c1-10(15)6-7-11(16)12(17)14(4)9-5-8-13(14,2)3/h11,16H,5-9H2,1-4H3/t11?,14-/m1/s1
InChIKeyZZSCNADZZWBGGM-SBXXRYSUSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione?
The IUPAC name of 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione (CID 10752554) is 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione.
What is the SMILES notation for 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione?
The canonical SMILES for 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione is CC(=O)CCC(O)C(=O)[C@@]1(C)CCCC1(C)C.
What is the InChIKey of 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione?
The InChIKey is ZZSCNADZZWBGGM-SBXXRYSUSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(15)6-7-11(16)12(17)14(4)9-5-8-13(14,2)3/h11,16H,5-9H2,1-4H3/t11?,14-/m1/s1.
What are the key properties of 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione?
2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione has a molecular weight of 240.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(1S)-1,2,2-trimethylcyclopentyl]hexane-1,5-dione is sourced from PubChem (CID 10752554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).