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

C25H42O3 — CID 70371472

IUPACtrans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)[C@@]1(C)CC[C@@H](C2CCC(C3CCC(CC)CC3)CC2)CC1=O
InChIInChI=1S/C25H42O3/c1-4-16-28-24(27)25(3)15-14-22(17-23(25)26)21-12-10-20(11-13-21)19-8-6-18(5-2)7-9-19/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1
InChIKeyNNLZQEPJNMXSGJ-PLWAQTSVSA-N
MW390.61 g/mol
LogP6.34
Rot. Bonds6

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

trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 70371472) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID70371472
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Nametrans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)[C@@]1(C)CC[C@@H](C2CCC(C3CCC(CC)CC3)CC2)CC1=O
InChIInChI=1S/C25H42O3/c1-4-16-28-24(27)25(3)15-14-22(17-23(25)26)21-12-10-20(11-13-21)19-8-6-18(5-2)7-9-19/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1
InChIKeyNNLZQEPJNMXSGJ-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'}

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Frequently Asked Questions

What is the IUPAC name of trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate (CID 70371472) is trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate is CCCOC(=O)[C@@]1(C)CC[C@@H](C2CCC(C3CCC(CC)CC3)CC2)CC1=O.
What is the InChIKey of trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is NNLZQEPJNMXSGJ-PLWAQTSVSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-16-28-24(27)25(3)15-14-22(17-23(25)26)21-12-10-20(11-13-21)19-8-6-18(5-2)7-9-19/h18-22H,4-17H2,1-3H3/t18?,19?,20?,21?,22-,25+/m1/s1.
What are the key properties of trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate?
trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)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-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 70371472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).