(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C28H50O2 — CID 23334615

IUPAC(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-6-7-9-23-12-20-27(21-13-23)30-28(29)26-18-16-25(17-19-26)24-14-10-22(8-4-2)11-15-24/h22-27H,3-21H2,1-2H3
InChIKeyRZIAUCZPKNVSAD-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.47
Rot. Bonds10

About (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334615) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334615
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-6-7-9-23-12-20-27(21-13-23)30-28(29)26-18-16-25(17-19-26)24-14-10-22(8-4-2)11-15-24/h22-27H,3-21H2,1-2H3
InChIKeyRZIAUCZPKNVSAD-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
CID 58555540

Frequently Asked Questions

What is the IUPAC name of (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 23334615) is (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is RZIAUCZPKNVSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-6-7-9-23-12-20-27(21-13-23)30-28(29)26-18-16-25(17-19-26)24-14-10-22(8-4-2)11-15-24/h22-27H,3-21H2,1-2H3.
What are the key properties of (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 418.71 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).