[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C30H35F13O2 — CID 18650590

IUPAC[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H35F13O2/c1-2-3-18-4-8-20(9-5-18)21-10-12-22(13-11-21)24(44)45-23-14-6-19(7-15-23)16-17-25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43/h6-7,14-15,18,20-22H,2-5,8-13,16-17H2,1H3
InChIKeyCPOZLLKFERGZCZ-UHFFFAOYSA-N
MW674.58 g/mol
LogP10.68
Rot. Bonds12

About [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18650590) has the molecular formula C30H35F13O2 and a molecular weight of 674.58 g/mol. Its IUPAC name is [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18650590
Molecular FormulaC30H35F13O2
Molecular Weight674.58 g/mol
Exact Mass674.24
IUPAC Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H35F13O2/c1-2-3-18-4-8-20(9-5-18)21-10-12-22(13-11-21)24(44)45-23-14-6-19(7-15-23)16-17-25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43/h6-7,14-15,18,20-22H,2-5,8-13,16-17H2,1H3
InChIKeyCPOZLLKFERGZCZ-UHFFFAOYSA-N
XLogP10.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.58
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 18650567
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 18650590) is [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is CPOZLLKFERGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F13O2/c1-2-3-18-4-8-20(9-5-18)21-10-12-22(13-11-21)24(44)45-23-14-6-19(7-15-23)16-17-25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43/h6-7,14-15,18,20-22H,2-5,8-13,16-17H2,1H3.
What are the key properties of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 674.58 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).