methyl 4-(fluoromethyl)-3-methylpent-4-enoate

C8H13FO2 — CID 89299053

IUPACmethyl 4-(fluoromethyl)-3-methylpent-4-enoate
SMILESC=C(CF)C(C)CC(=O)OC
InChIInChI=1S/C8H13FO2/c1-6(7(2)5-9)4-8(10)11-3/h6H,2,4-5H2,1,3H3
InChIKeyHPCDVPGQCRNTFL-UHFFFAOYSA-N
MW160.19 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-(fluoromethyl)-3-methylpent-4-enoate

methyl 4-(fluoromethyl)-3-methylpent-4-enoate (PubChem CID 89299053) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is methyl 4-(fluoromethyl)-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 4-(fluoromethyl)-3-methylpent-4-enoate
PubChem CID89299053
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Namemethyl 4-(fluoromethyl)-3-methylpent-4-enoate
SMILESC=C(CF)C(C)CC(=O)OC
InChIInChI=1S/C8H13FO2/c1-6(7(2)5-9)4-8(10)11-3/h6H,2,4-5H2,1,3H3
InChIKeyHPCDVPGQCRNTFL-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 51.71
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 3-methylenecyclobutanecarboxylate
CID 11051654
4-Pentenoic acid, 4-methyl-, methyl ester
CID 549616
Methyl 3-methylhex-5-enoate
CID 12589767
methyl (3R)-3-methyl-5-hexenoate
CID 25023467
trans-methyl (1R,2S)-2-fluoro-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 11159464
cis-methyl (1S,2S)-2-fluoro-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 11423729
2-Methylpropyl 4-(trifluoromethyl)pent-4-enoate
CID 87956003
Propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate
CID 89298596
ethyl (2R)-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 130351232
Ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
CID 138473181
Methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate
CID 141160375
Ethyl 4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 142938331

Frequently Asked Questions

What is the IUPAC name of methyl 4-(fluoromethyl)-3-methylpent-4-enoate?
The IUPAC name of methyl 4-(fluoromethyl)-3-methylpent-4-enoate (CID 89299053) is methyl 4-(fluoromethyl)-3-methylpent-4-enoate.
What is the SMILES notation for methyl 4-(fluoromethyl)-3-methylpent-4-enoate?
The canonical SMILES for methyl 4-(fluoromethyl)-3-methylpent-4-enoate is C=C(CF)C(C)CC(=O)OC.
What is the InChIKey of methyl 4-(fluoromethyl)-3-methylpent-4-enoate?
The InChIKey is HPCDVPGQCRNTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2/c1-6(7(2)5-9)4-8(10)11-3/h6H,2,4-5H2,1,3H3.
What are the key properties of methyl 4-(fluoromethyl)-3-methylpent-4-enoate?
methyl 4-(fluoromethyl)-3-methylpent-4-enoate has a molecular weight of 160.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(fluoromethyl)-3-methylpent-4-enoate is sourced from PubChem (CID 89299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).