[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol

C55H100O14 — CID 162060115

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol (PubChem CID 162060115) has the molecular formula C55H100O14 and a molecular weight of 985.39 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
• PubChem CID: 162060115
• Molecular Formula: C55H100O14
• Molecular Weight: 985.39 g/mol
• Exact Mass: 984.71
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(O)CO.CC(O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C15H26O4.C14H24O4.C13H24O3.C13H26O3/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16;1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14;1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h10-13H,4-9H2,1-3H3,(H,16,17);9-12H,4-8H2,1-3H3,(H,15,16);8-12,14H,5-7H2,1-4H3;9-15H,4-8H2,1-3H3/t11-,12?,13-;10-,11+,12-;9-,10?,11+,12-;10-,11?,12+,13-/m1111/s1
• InChIKey: YZSIMEHHYLISRI-KHSLSFMBSA-N
• XLogP: 10.29
• TPSA: 223.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.39
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol (CID 162060115) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(O)CO.CC(O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol?

The InChIKey is YZSIMEHHYLISRI-KHSLSFMBSA-N. The full InChI is InChI=1S/C15H26O4.C14H24O4.C13H24O3.C13H26O3/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16;1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14;1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h10-13H,4-9H2,1-3H3,(H,16,17);9-12H,4-8H2,1-3H3,(H,15,16);8-12,14H,5-7H2,1-4H3;9-15H,4-8H2,1-3H3/t11-,12?,13-;10-,11+,12-;9-,10?,11+,12-;10-,11?,12+,13-/m1111/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol has a molecular weight of 985.39 g/mol, XLogP of 10.29, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol is sourced from PubChem (CID 162060115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).