methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate

C9H13F3O2 — CID 134964624

IUPACmethyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C)C[C@@](C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-6(2)5-8(3,7(13)14-4)9(10,11)12/h1,5H2,2-4H3/t8-/m0/s1
InChIKeyNVSFWSOLSOCQBQ-QMMMGPOBSA-N
MW210.19 g/mol
LogP2.69
Rot. Bonds3

About methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate

methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134964624) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID134964624
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namemethyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C)C[C@@](C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-6(2)5-8(3,7(13)14-4)9(10,11)12/h1,5H2,2-4H3/t8-/m0/s1
InChIKeyNVSFWSOLSOCQBQ-QMMMGPOBSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate (CID 134964624) is methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate is C=C(C)C[C@@](C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is NVSFWSOLSOCQBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-6(2)5-8(3,7(13)14-4)9(10,11)12/h1,5H2,2-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate?
methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).