(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C14H19F7O2 — CID 20979558

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F7O2/c1-8(2)9-4-6-11(3,7-5-9)23-10(22)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3
InChIKeyLMFQOMFUPFBVKH-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.97
Rot. Bonds4

About (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 20979558) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID20979558
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F7O2/c1-8(2)9-4-6-11(3,7-5-9)23-10(22)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3
InChIKeyLMFQOMFUPFBVKH-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.97
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

(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329471
bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
CID 141067739
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
CID 86647225
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
1-O-cyclopentyl 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372419
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
CID 62703756
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 20979558) is (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)C1CCC(C)(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is LMFQOMFUPFBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-8(2)9-4-6-11(3,7-5-9)23-10(22)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.29 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 20979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).