bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate

C24H42O4 — CID 101364051

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O4/c1-14(2)19-10-8-16(5)12-21(19)27-23(25)18(7)24(26)28-22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3/t16-,17-,18?,19+,20?,21-,22-/m1/s1
InChIKeyLHMHBGIBBQEALR-MCWIHVNASA-N
MW394.60 g/mol
LogP5.63
Rot. Bonds6

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate (PubChem CID 101364051) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
PubChem CID101364051
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O4/c1-14(2)19-10-8-16(5)12-21(19)27-23(25)18(7)24(26)28-22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3/t16-,17-,18?,19+,20?,21-,22-/m1/s1
InChIKeyLHMHBGIBBQEALR-MCWIHVNASA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
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
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-3-oxobutanedioate
CID 123712529

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate (CID 101364051) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate is CC(C(=O)O[C@@H]1C[C@H](C)CCC1C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate?
The InChIKey is LHMHBGIBBQEALR-MCWIHVNASA-N. The full InChI is InChI=1S/C24H42O4/c1-14(2)19-10-8-16(5)12-21(19)27-23(25)18(7)24(26)28-22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3/t16-,17-,18?,19+,20?,21-,22-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate has a molecular weight of 394.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate is sourced from PubChem (CID 101364051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).