(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C11H13F7O2 — CID 91697627

IUPAC(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F7O2/c1-6-2-4-7(5-3-6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyCBZYGWIKCOKSNY-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.94
Rot. Bonds3

About (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697627) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91697627
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Name(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F7O2/c1-6-2-4-7(5-3-6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyCBZYGWIKCOKSNY-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanol, methyl-, 1-propanoate
CID 112724
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethylhexanoate
CID 146606383
Cyclohexane-1-carboxylic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 102201973
2-Ethylcyclohexanol, heptafluorobutyrate
CID 557056
1-Methylcyclohexanol, heptafluorobutyrate
CID 91697692
1-Methylcyclohexanol, pentafluoropropionate
CID 91697693
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-4-methylcyclohexyl ester
CID 91700913
Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-methylcyclohexyl ester
CID 91732371
Succinic acid, 2,2,3,3-tetrafluoropropyl cis-4-methylcyclohexyl ester
CID 91734877
3-Ethyl-6-heptafluorobutyryloxyoctane
CID 549803
Heptafluorobutyric acid, cyclohexylmethyl ester
CID 543254
1-Methyl-2-heptafluorobutyryloxycyclohexane
CID 543964

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697627) is (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is CBZYGWIKCOKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-6-2-4-7(5-3-6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).