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

C23H40O4 — CID 14226058

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H40O4/c1-14(2)18-9-7-16(5)11-20(18)26-22(24)13-23(25)27-21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-13H2,1-6H3/t16-,17-,18+,19?,20-,21-/m1/s1
InChIKeyDXIMSSOEQPVPJZ-SJZUESHLSA-N
MW380.57 g/mol
LogP5.38
Rot. Bonds6

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

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate (PubChem CID 14226058) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
PubChem CID14226058
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H40O4/c1-14(2)18-9-7-16(5)11-20(18)26-22(24)13-23(25)27-21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-13H2,1-6H3/t16-,17-,18+,19?,20-,21-/m1/s1
InChIKeyDXIMSSOEQPVPJZ-SJZUESHLSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.38
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] propanedioate with MolForge

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Related Compounds

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
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
CID 174500311
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate (CID 14226058) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CC(=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] propanedioate?
The InChIKey is DXIMSSOEQPVPJZ-SJZUESHLSA-N. The full InChI is InChI=1S/C23H40O4/c1-14(2)18-9-7-16(5)11-20(18)26-22(24)13-23(25)27-21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-13H2,1-6H3/t16-,17-,18+,19?,20-,21-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate has a molecular weight of 380.57 g/mol, XLogP of 5.38, 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] propanedioate is sourced from PubChem (CID 14226058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).