bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate

C31H54O3 — CID 70479427

IUPACbis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
SMILESCCCC1CCC(C2CCC(OC(=O)OC3CCC(C4CCC(CCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54O3/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)33-31(32)34-30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h23-30H,3-22H2,1-2H3
InChIKeyHFDWSEDDRLNFRP-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.47
Rot. Bonds8

About bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate

bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate (PubChem CID 70479427) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate.

Molecular Properties

Compound Namebis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
PubChem CID70479427
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Namebis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
SMILESCCCC1CCC(C2CCC(OC(=O)OC3CCC(C4CCC(CCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54O3/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)33-31(32)34-30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h23-30H,3-22H2,1-2H3
InChIKeyHFDWSEDDRLNFRP-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
CID 67876933
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-ethoxyphenyl) (4-propylcyclohexyl) carbonate
CID 70557421
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate?
The IUPAC name of bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate (CID 70479427) is bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate.
What is the SMILES notation for bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate?
The canonical SMILES for bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate is CCCC1CCC(C2CCC(OC(=O)OC3CCC(C4CCC(CCC)CC4)CC3)CC2)CC1.
What is the InChIKey of bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate?
The InChIKey is HFDWSEDDRLNFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)33-31(32)34-30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h23-30H,3-22H2,1-2H3.
What are the key properties of bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate?
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate has a molecular weight of 474.77 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate is sourced from PubChem (CID 70479427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).