[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate

C13H22O4 — CID 91139160

IUPAC[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
SMILESCC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)COC=O)C1
InChIInChI=1S/C13H22O4/c1-9(2)11-5-4-10(3)12(6-11)17-13(15)7-16-8-14/h8-12H,4-7H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyRXFYMUOJYXKMSC-QJPTWQEYSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds5

About [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate

[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate (PubChem CID 91139160) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
PubChem CID91139160
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
SMILESCC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)COC=O)C1
InChIInChI=1S/C13H22O4/c1-9(2)11-5-4-10(3)12(6-11)17-13(15)7-16-8-14/h8-12H,4-7H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyRXFYMUOJYXKMSC-QJPTWQEYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
CID 87491817
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
CID 59674887
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate
CID 824370
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652
(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
[(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 91391382
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
CID 91715885
[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate
CID 134928235
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate?
The IUPAC name of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate (CID 91139160) is [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate.
What is the SMILES notation for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate?
The canonical SMILES for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate is CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)COC=O)C1.
What is the InChIKey of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate?
The InChIKey is RXFYMUOJYXKMSC-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)11-5-4-10(3)12(6-11)17-13(15)7-16-8-14/h8-12H,4-7H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate?
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate is sourced from PubChem (CID 91139160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).