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

C13H23ClO3 — CID 163755542

IUPAC2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OCCCl
InChIInChI=1S/C13H23ClO3/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyLTSYRZMUYGLSEU-GRYCIOLGSA-N
MW262.78 g/mol
LogP3.84
Rot. Bonds4

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

2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 163755542) has the molecular formula C13H23ClO3 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Name2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID163755542
Molecular FormulaC13H23ClO3
Molecular Weight262.78 g/mol
Exact Mass262.13
IUPAC Name2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OCCCl
InChIInChI=1S/C13H23ClO3/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyLTSYRZMUYGLSEU-GRYCIOLGSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;2-hydroxypropyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 159592840
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
CID 129206915
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 77355746
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 163755542) is 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is LTSYRZMUYGLSEU-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H23ClO3/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 262.78 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 163755542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).