trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate

C25H42O3 — CID 70371252

IUPACtrans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC([C@@H]3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1
InChIInChI=1S/C25H42O3/c1-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-25(2,23(26)17-22)24(27)28-3/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1
InChIKeyLWTYDIBIZKHEBV-PLWAQTSVSA-N
MW390.61 g/mol
LogP6.34
Rot. Bonds6

About trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate

trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 70371252) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID70371252
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Nametrans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC([C@@H]3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1
InChIInChI=1S/C25H42O3/c1-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-25(2,23(26)17-22)24(27)28-3/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1
InChIKeyLWTYDIBIZKHEBV-PLWAQTSVSA-N
XLogP6.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70371560
trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
CID 70371472
3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
CID 18633481
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
CID 70488675
methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70489361
1-butyl-4-(4-butylcyclohexyl)-1-methylcyclohexane
CID 18597169
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
CID 70488012
3-butyl-11-(4-butylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633672
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate (CID 70371252) is trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate is CCCCC1CCC(C2CCC([C@@H]3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1.
What is the InChIKey of trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is LWTYDIBIZKHEBV-PLWAQTSVSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-25(2,23(26)17-22)24(27)28-3/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1.
What are the key properties of trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 390.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 70371252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).