methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate

C9H10F6O2 — CID 102104835

IUPACmethyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=C(C)CC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-5(2)4-7(6(16)17-3,8(10,11)12)9(13,14)15/h1,4H2,2-3H3
InChIKeyCVZXVEKGEOPVRK-UHFFFAOYSA-N
MW264.16 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate

methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate (PubChem CID 102104835) has the molecular formula C9H10F6O2 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate
PubChem CID102104835
Molecular FormulaC9H10F6O2
Molecular Weight264.16 g/mol
Exact Mass264.06
IUPAC Namemethyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=C(C)CC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-5(2)4-7(6(16)17-3,8(10,11)12)9(13,14)15/h1,4H2,2-3H3
InChIKeyCVZXVEKGEOPVRK-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
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

CID 3019400
CID 3019400
CID 21062493
CID 21062493
CID 134964624
CID 134964624
CID 135042474
CID 135042474
CID 23149374
CID 23149374
CID 59378112
CID 59378112
CID 59378122
CID 59378122
CID 90729832
CID 90729832
CID 130351232
CID 130351232
CID 138040437
CID 138040437
CID 138473206
CID 138473206
CID 140204223
CID 140204223

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate (CID 102104835) is methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate is C=C(C)CC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate?
The InChIKey is CVZXVEKGEOPVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c1-5(2)4-7(6(16)17-3,8(10,11)12)9(13,14)15/h1,4H2,2-3H3.
What are the key properties of methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate?
methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate has a molecular weight of 264.16 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).