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

C17H27ClO2 — CID 10661844

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(Cl)CCCC1
InChIInChI=1S/C17H27ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h11-13,16H,4-10H2,1-3H3/t12-,13+,16-/m1/s1
InChIKeyMSFRVWFPRUSGTQ-DVOMOZLQSA-N
MW298.85 g/mol
LogP5.06
Rot. Bonds3

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate (PubChem CID 10661844) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate
PubChem CID10661844
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(Cl)CCCC1
InChIInChI=1S/C17H27ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h11-13,16H,4-10H2,1-3H3/t12-,13+,16-/m1/s1
InChIKeyMSFRVWFPRUSGTQ-DVOMOZLQSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate (CID 10661844) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(Cl)CCCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate?
The InChIKey is MSFRVWFPRUSGTQ-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h11-13,16H,4-10H2,1-3H3/t12-,13+,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-chlorocyclohexene-1-carboxylate has a molecular weight of 298.85 g/mol, XLogP of 5.06, 3 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-chlorocyclohexene-1-carboxylate is sourced from PubChem (CID 10661844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).