[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C26H46O2 — CID 102527970

IUPAC[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)O[C@@H]3CC[C@H](C)C[C@@H]3C(C)C)CC2)CC1
InChIInChI=1S/C26H46O2/c1-5-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-25-16-7-19(4)17-24(25)18(2)3/h18-25H,5-17H2,1-4H3/t19-,20?,21?,22?,23?,24+,25+/m0/s1
InChIKeyYBHDVFFUBZRVMD-LNTXVTJLSA-N
MW390.65 g/mol
LogP7.40
Rot. Bonds6

About [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 102527970) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID102527970
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)O[C@@H]3CC[C@H](C)C[C@@H]3C(C)C)CC2)CC1
InChIInChI=1S/C26H46O2/c1-5-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-25-16-7-19(4)17-24(25)18(2)3/h18-25H,5-17H2,1-4H3/t19-,20?,21?,22?,23?,24+,25+/m0/s1
InChIKeyYBHDVFFUBZRVMD-LNTXVTJLSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 70455312
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(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
[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88674306
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 102527970) is [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)O[C@@H]3CC[C@H](C)C[C@@H]3C(C)C)CC2)CC1.
What is the InChIKey of [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is YBHDVFFUBZRVMD-LNTXVTJLSA-N. The full InChI is InChI=1S/C26H46O2/c1-5-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-25-16-7-19(4)17-24(25)18(2)3/h18-25H,5-17H2,1-4H3/t19-,20?,21?,22?,23?,24+,25+/m0/s1.
What are the key properties of [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-methyl-2-propan-2-ylcyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102527970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).