ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate

C13H21F3O3 — CID 134964588

IUPACethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
SMILESC=C(CC(C)(C)C)C[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h18H,2,6-8H2,1,3-5H3/t12-/m0/s1
InChIKeyJRRURCBGKMBUBE-LBPRGKRZSA-N
MW282.30 g/mol
LogP3.23
Rot. Bonds5

About ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate

ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate (PubChem CID 134964588) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
PubChem CID134964588
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Nameethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
SMILESC=C(CC(C)(C)C)C[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h18H,2,6-8H2,1,3-5H3/t12-/m0/s1
InChIKeyJRRURCBGKMBUBE-LBPRGKRZSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
CID 141120261

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate (CID 134964588) is ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate is C=C(CC(C)(C)C)C[C@](O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate?
The InChIKey is JRRURCBGKMBUBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h18H,2,6-8H2,1,3-5H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate?
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate has a molecular weight of 282.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate is sourced from PubChem (CID 134964588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).