(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate

C26H40O2 — CID 54459846

IUPAC(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate
SMILESCCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1
InChIInChI=1S/C26H40O2/c1-4-6-7-21-10-17-25(19(3)18-21)22-11-13-23(14-12-22)26(27)28-24-15-8-20(5-2)9-16-24/h11-14,19-21,24-25H,4-10,15-18H2,1-3H3/t19-,20?,21?,24?,25-/m1/s1
InChIKeyXAVVRTSPJMNJHH-OUNJDDEJSA-N
MW384.60 g/mol
LogP7.52
Rot. Bonds7

About (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate

(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate (PubChem CID 54459846) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate
PubChem CID54459846
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate
SMILESCCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1
InChIInChI=1S/C26H40O2/c1-4-6-7-21-10-17-25(19(3)18-21)22-11-13-23(14-12-22)26(27)28-24-15-8-20(5-2)9-16-24/h11-14,19-21,24-25H,4-10,15-18H2,1-3H3/t19-,20?,21?,24?,25-/m1/s1
InChIKeyXAVVRTSPJMNJHH-OUNJDDEJSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate with MolForge

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Related Compounds

(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate
CID 54422649
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
CID 64776901
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate?
The IUPAC name of (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate (CID 54459846) is (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate?
The canonical SMILES for (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate is CCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1.
What is the InChIKey of (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate?
The InChIKey is XAVVRTSPJMNJHH-OUNJDDEJSA-N. The full InChI is InChI=1S/C26H40O2/c1-4-6-7-21-10-17-25(19(3)18-21)22-11-13-23(14-12-22)26(27)28-24-15-8-20(5-2)9-16-24/h11-14,19-21,24-25H,4-10,15-18H2,1-3H3/t19-,20?,21?,24?,25-/m1/s1.
What are the key properties of (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate?
(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate has a molecular weight of 384.60 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate is sourced from PubChem (CID 54459846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).