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

C17H28O2 — CID 58743173

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1=CCCCC1
InChIInChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h7,12-13,15-16H,4-6,8-11H2,1-3H3/t13-,15+,16?/m1/s1
InChIKeyURNGRGLVMZQGID-YISXUXMPSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds3

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate (PubChem CID 58743173) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate
PubChem CID58743173
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1=CCCCC1
InChIInChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h7,12-13,15-16H,4-6,8-11H2,1-3H3/t13-,15+,16?/m1/s1
InChIKeyURNGRGLVMZQGID-YISXUXMPSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate
CID 167903087
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 77355746
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate (CID 58743173) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1=CCCCC1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate?
The InChIKey is URNGRGLVMZQGID-YISXUXMPSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h7,12-13,15-16H,4-6,8-11H2,1-3H3/t13-,15+,16?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohexene-1-carboxylate is sourced from PubChem (CID 58743173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).