4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid

C17H20F2O2 — CID 162610092

IUPAC4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid
SMILESCC1=CC(F)(F)C(Cc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H20F2O2/c1-12-4-2-3-5-15(17(18,19)11-12)10-13-6-8-14(9-7-13)16(20)21/h6-9,11,15H,2-5,10H2,1H3,(H,20,21)
InChIKeyHLTGGIVXYVFQDR-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.70
Rot. Bonds3

About 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid

4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid (PubChem CID 162610092) has the molecular formula C17H20F2O2 and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid
PubChem CID162610092
Molecular FormulaC17H20F2O2
Molecular Weight294.34 g/mol
Exact Mass294.14
IUPAC Name4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid
SMILESCC1=CC(F)(F)C(Cc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H20F2O2/c1-12-4-2-3-5-15(17(18,19)11-12)10-13-6-8-14(9-7-13)16(20)21/h6-9,11,15H,2-5,10H2,1H3,(H,20,21)
InChIKeyHLTGGIVXYVFQDR-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid (CID 162610092) is 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid is CC1=CC(F)(F)C(Cc2ccc(C(=O)O)cc2)CCCC1.
What is the InChIKey of 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid?
The InChIKey is HLTGGIVXYVFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O2/c1-12-4-2-3-5-15(17(18,19)11-12)10-13-6-8-14(9-7-13)16(20)21/h6-9,11,15H,2-5,10H2,1H3,(H,20,21).
What are the key properties of 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid?
4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid has a molecular weight of 294.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-4-methylcyclooct-3-en-1-yl)methyl]benzoic acid is sourced from PubChem (CID 162610092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).