[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate

C15H24Cl4O2 — CID 11036220

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H24Cl4O2/c1-9(2)11-6-5-10(3)7-12(11)21-13(20)14(4,16)8-15(17,18)19/h9-12H,5-8H2,1-4H3/t10-,11+,12-,14?/m1/s1
InChIKeyGROWCVJIRKDYCC-JIROBOQZSA-N
MW378.17 g/mol
LogP5.75
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate (PubChem CID 11036220) has the molecular formula C15H24Cl4O2 and a molecular weight of 378.17 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate
PubChem CID11036220
Molecular FormulaC15H24Cl4O2
Molecular Weight378.17 g/mol
Exact Mass376.05
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H24Cl4O2/c1-9(2)11-6-5-10(3)7-12(11)21-13(20)14(4,16)8-15(17,18)19/h9-12H,5-8H2,1-4H3/t10-,11+,12-,14?/m1/s1
InChIKeyGROWCVJIRKDYCC-JIROBOQZSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.17
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
CID 124768239
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
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
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate (CID 11036220) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C)(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate?
The InChIKey is GROWCVJIRKDYCC-JIROBOQZSA-N. The full InChI is InChI=1S/C15H24Cl4O2/c1-9(2)11-6-5-10(3)7-12(11)21-13(20)14(4,16)8-15(17,18)19/h9-12H,5-8H2,1-4H3/t10-,11+,12-,14?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate has a molecular weight of 378.17 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate is sourced from PubChem (CID 11036220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).