methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate

C15H13F15O2 — CID 71320867

IUPACmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H13F15O2/c1-32-8(31)6-2-4-7(5-3-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h6-7H,2-5H2,1H3
InChIKeyQMBKVVQPTHZMIX-UHFFFAOYSA-N
MW510.24 g/mol
LogP6.34
Rot. Bonds7

About methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate

methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate (PubChem CID 71320867) has the molecular formula C15H13F15O2 and a molecular weight of 510.24 g/mol. Its IUPAC name is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate
PubChem CID71320867
Molecular FormulaC15H13F15O2
Molecular Weight510.24 g/mol
Exact Mass510.07
IUPAC Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H13F15O2/c1-32-8(31)6-2-4-7(5-3-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h6-7H,2-5H2,1H3
InChIKeyQMBKVVQPTHZMIX-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
CID 18650021
4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
CID 57134313
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
CID 57180877
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid
CID 57209518
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate
CID 71320864
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate
CID 71320865
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate
CID 71320866
4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
(1r,4r)-4-(Nonafluorobutyl)cyclohexane-1-carboxylic acid
CID 57220994
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
Methyl 2-(4-methylcyclohexyl)acetate
CID 12808866

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate (CID 71320867) is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate?
The InChIKey is QMBKVVQPTHZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F15O2/c1-32-8(31)6-2-4-7(5-3-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate?
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate has a molecular weight of 510.24 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71320867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).