propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate

C10H17FO2 — CID 89298596

IUPACpropan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate
SMILESC=C(CF)C(C)CC(=O)OC(C)C
InChIInChI=1S/C10H17FO2/c1-7(2)13-10(12)5-8(3)9(4)6-11/h7-8H,4-6H2,1-3H3
InChIKeyFNSJKKUAFRETFR-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.49
Rot. Bonds5

About propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate

propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate (PubChem CID 89298596) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate
PubChem CID89298596
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Namepropan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate
SMILESC=C(CF)C(C)CC(=O)OC(C)C
InChIInChI=1S/C10H17FO2/c1-7(2)13-10(12)5-8(3)9(4)6-11/h7-8H,4-6H2,1-3H3
InChIKeyFNSJKKUAFRETFR-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.49
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 propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate?
The IUPAC name of propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate (CID 89298596) is propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate.
What is the SMILES notation for propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate?
The canonical SMILES for propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate is C=C(CF)C(C)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate?
The InChIKey is FNSJKKUAFRETFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-7(2)13-10(12)5-8(3)9(4)6-11/h7-8H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate?
propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate has a molecular weight of 188.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate is sourced from PubChem (CID 89298596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).