(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C23H40O2 — CID 59929179

IUPAC(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)OC3CC(C)C(C)C(C)C3)CC2)CC1
InChIInChI=1S/C23H40O2/c1-15-5-7-19(8-6-15)20-9-11-21(12-10-20)23(24)25-22-13-16(2)18(4)17(3)14-22/h15-22H,5-14H2,1-4H3
InChIKeyPKJASLNDVFNBLR-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.23
Rot. Bonds3

About (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59929179) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59929179
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)OC3CC(C)C(C)C(C)C3)CC2)CC1
InChIInChI=1S/C23H40O2/c1-15-5-7-19(8-6-15)20-9-11-21(12-10-20)23(24)25-22-13-16(2)18(4)17(3)14-22/h15-22H,5-14H2,1-4H3
InChIKeyPKJASLNDVFNBLR-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
CID 59881533
CID 59881533
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 59938787
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359941
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
[4-(4-methylcyclohexyl)cyclohexyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane;1-methyl-4-[4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane;molecular hydrogen
CID 159848305
[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
CID 144611952
(3,5-dimethylcyclohexyl) 4-aminocyclohexane-1-carboxylate
CID 64731838
cyclopropyl cyclopropanecarboxylate
CID 54407874
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 59929179) is (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)OC3CC(C)C(C)C(C)C3)CC2)CC1.
What is the InChIKey of (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is PKJASLNDVFNBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-15-5-7-19(8-6-15)20-9-11-21(12-10-20)23(24)25-22-13-16(2)18(4)17(3)14-22/h15-22H,5-14H2,1-4H3.
What are the key properties of (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 348.57 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).