2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid

C17H31FO2 — CID 87785167

IUPAC2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid
SMILESCCCC(CCC)=C(C(=O)O)C(CF)(CCC)CCC
InChIInChI=1S/C17H31FO2/c1-5-9-14(10-6-2)15(16(19)20)17(13-18,11-7-3)12-8-4/h5-13H2,1-4H3,(H,19,20)
InChIKeyVSBHYAAYCVLJMZ-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.52
Rot. Bonds11

About 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid

2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid (PubChem CID 87785167) has the molecular formula C17H31FO2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid.

Molecular Properties

Compound Name2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid
PubChem CID87785167
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Name2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid
SMILESCCCC(CCC)=C(C(=O)O)C(CF)(CCC)CCC
InChIInChI=1S/C17H31FO2/c1-5-9-14(10-6-2)15(16(19)20)17(13-18,11-7-3)12-8-4/h5-13H2,1-4H3,(H,19,20)
InChIKeyVSBHYAAYCVLJMZ-UHFFFAOYSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.52
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-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid?
The IUPAC name of 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid (CID 87785167) is 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid.
What is the SMILES notation for 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid?
The canonical SMILES for 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid is CCCC(CCC)=C(C(=O)O)C(CF)(CCC)CCC.
What is the InChIKey of 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid?
The InChIKey is VSBHYAAYCVLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO2/c1-5-9-14(10-6-2)15(16(19)20)17(13-18,11-7-3)12-8-4/h5-13H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid?
2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid has a molecular weight of 286.43 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)heptan-4-yl]-3-propylhex-2-enoic acid is sourced from PubChem (CID 87785167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).