methyl 2,2-bis(trifluoromethyl)hex-5-enoate

C9H10F6O2 — CID 90729832

IUPACmethyl 2,2-bis(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-3-4-5-7(6(16)17-2,8(10,11)12)9(13,14)15/h3H,1,4-5H2,2H3
InChIKeyFUWPSGIIVRIQHC-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.24
Rot. Bonds4

About methyl 2,2-bis(trifluoromethyl)hex-5-enoate

methyl 2,2-bis(trifluoromethyl)hex-5-enoate (PubChem CID 90729832) has the molecular formula C9H10F6O2 and a molecular weight of 264.17 g/mol. Its IUPAC name is methyl 2,2-bis(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2,2-bis(trifluoromethyl)hex-5-enoate
PubChem CID90729832
Molecular FormulaC9H10F6O2
Molecular Weight264.17 g/mol
Exact Mass264.06
IUPAC Namemethyl 2,2-bis(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-3-4-5-7(6(16)17-2,8(10,11)12)9(13,14)15/h3H,1,4-5H2,2H3
InChIKeyFUWPSGIIVRIQHC-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-oate
CID 3019400
2,2-Di(trifluoromethyl)-4-pentenoic acid methyl ester
CID 21062493
Methyl 2-(fluorocarbonyl)-2-(trifluoromethyl)pent-4-enoate
CID 12541727
Methyl 2,2-dimethylhex-5-enoate
CID 91621243
Methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104835
methyl (2S)-2,4-dimethyl-2-(trifluoromethyl)pent-4-enoate
CID 134964624
Methyl 4,4-dimethylhex-5-enoate
CID 12589761
Ethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
CID 10489963
2-Methyl-2-(trifluoromethyl)-4-pentenoic acid ethyl ester
CID 10846106
Ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
CID 59378112
Methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
CID 59378122
Methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate
CID 138040437

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(trifluoromethyl)hex-5-enoate?
The IUPAC name of methyl 2,2-bis(trifluoromethyl)hex-5-enoate (CID 90729832) is methyl 2,2-bis(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for methyl 2,2-bis(trifluoromethyl)hex-5-enoate?
The canonical SMILES for methyl 2,2-bis(trifluoromethyl)hex-5-enoate is C=CCCC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2,2-bis(trifluoromethyl)hex-5-enoate?
The InChIKey is FUWPSGIIVRIQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c1-3-4-5-7(6(16)17-2,8(10,11)12)9(13,14)15/h3H,1,4-5H2,2H3.
What are the key properties of methyl 2,2-bis(trifluoromethyl)hex-5-enoate?
methyl 2,2-bis(trifluoromethyl)hex-5-enoate has a molecular weight of 264.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 90729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).