2-(fluoromethyl)-3-methylhept-2-enoic acid

C9H15FO2 — CID 88704373

IUPAC2-(fluoromethyl)-3-methylhept-2-enoic acid
SMILESCCCCC(C)=C(CF)C(=O)O
InChIInChI=1S/C9H15FO2/c1-3-4-5-7(2)8(6-10)9(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHOIUMZADBNMJRY-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.55
Rot. Bonds5

About 2-(fluoromethyl)-3-methylhept-2-enoic acid

2-(fluoromethyl)-3-methylhept-2-enoic acid (PubChem CID 88704373) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-(fluoromethyl)-3-methylhept-2-enoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-3-methylhept-2-enoic acid
PubChem CID88704373
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name2-(fluoromethyl)-3-methylhept-2-enoic acid
SMILESCCCCC(C)=C(CF)C(=O)O
InChIInChI=1S/C9H15FO2/c1-3-4-5-7(2)8(6-10)9(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHOIUMZADBNMJRY-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3-methylhept-2-enoic acid?
The IUPAC name of 2-(fluoromethyl)-3-methylhept-2-enoic acid (CID 88704373) is 2-(fluoromethyl)-3-methylhept-2-enoic acid.
What is the SMILES notation for 2-(fluoromethyl)-3-methylhept-2-enoic acid?
The canonical SMILES for 2-(fluoromethyl)-3-methylhept-2-enoic acid is CCCCC(C)=C(CF)C(=O)O.
What is the InChIKey of 2-(fluoromethyl)-3-methylhept-2-enoic acid?
The InChIKey is HOIUMZADBNMJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-3-4-5-7(2)8(6-10)9(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(fluoromethyl)-3-methylhept-2-enoic acid?
2-(fluoromethyl)-3-methylhept-2-enoic acid has a molecular weight of 174.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-3-methylhept-2-enoic acid is sourced from PubChem (CID 88704373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).