ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate

C20H36O3 — CID 70479320

IUPACethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
SMILESCCCCCC1CCC(C2CCC(OC(=O)OCC)CC2)CC1
InChIInChI=1S/C20H36O3/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)23-20(21)22-4-2/h16-19H,3-15H2,1-2H3
InChIKeyGESVPZPZWJURES-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.11
Rot. Bonds7

About ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate

ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate (PubChem CID 70479320) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate.

Molecular Properties

Compound Nameethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
PubChem CID70479320
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
SMILESCCCCCC1CCC(C2CCC(OC(=O)OCC)CC2)CC1
InChIInChI=1S/C20H36O3/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)23-20(21)22-4-2/h16-19H,3-15H2,1-2H3
InChIKeyGESVPZPZWJURES-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341

Frequently Asked Questions

What is the IUPAC name of ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The IUPAC name of ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate (CID 70479320) is ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate.
What is the SMILES notation for ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The canonical SMILES for ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate is CCCCCC1CCC(C2CCC(OC(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The InChIKey is GESVPZPZWJURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)23-20(21)22-4-2/h16-19H,3-15H2,1-2H3.
What are the key properties of ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate has a molecular weight of 324.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate is sourced from PubChem (CID 70479320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).