cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione

C9H14O3 — CID 91157920

IUPACcis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione
SMILESCCC[C@@H]1C[C@@H](O)CC(=O)C1=O
InChIInChI=1S/C9H14O3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyYCPSMSWJGFGTIR-RNFRBKRXSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds2

About cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione

cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione (PubChem CID 91157920) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione.

Molecular Properties

Compound Namecis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione
PubChem CID91157920
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione
SMILESCCC[C@@H]1C[C@@H](O)CC(=O)C1=O
InChIInChI=1S/C9H14O3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyYCPSMSWJGFGTIR-RNFRBKRXSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione?
The IUPAC name of cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione (CID 91157920) is cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione.
What is the SMILES notation for cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione?
The canonical SMILES for cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione is CCC[C@@H]1C[C@@H](O)CC(=O)C1=O.
What is the InChIKey of cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione?
The InChIKey is YCPSMSWJGFGTIR-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione?
cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione has a molecular weight of 170.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5R)-5-hydroxy-3-propylcyclohexane-1,2-dione is sourced from PubChem (CID 91157920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).