methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate

C13H19NO4 — CID 135006161

IUPACmethyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate
SMILESCCC[C@H]1[C@H](C=O)CC[C@@H](O)[C@]1(C#N)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h7,9-11,16H,3-6H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyITLORQAYHYGSPX-MEWQQHAOSA-N
MW253.30 g/mol
LogP1.06
Rot. Bonds4

About methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate

methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate (PubChem CID 135006161) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate
PubChem CID135006161
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate
SMILESCCC[C@H]1[C@H](C=O)CC[C@@H](O)[C@]1(C#N)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h7,9-11,16H,3-6H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyITLORQAYHYGSPX-MEWQQHAOSA-N
XLogP1.06
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate (CID 135006161) is methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate is CCC[C@H]1[C@H](C=O)CC[C@@H](O)[C@]1(C#N)C(=O)OC.
What is the InChIKey of methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate?
The InChIKey is ITLORQAYHYGSPX-MEWQQHAOSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h7,9-11,16H,3-6H2,1-2H3/t9-,10-,11+,13+/m0/s1.
What are the key properties of methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate?
methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,6R)-1-cyano-3-formyl-6-hydroxy-2-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 135006161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).