6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid

C17H18O2 — CID 162525958

IUPAC6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(=O)O)(C2)C3
InChIInChI=1S/C17H18O2/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H,18,19)
InChIKeyVBJFDBDVTIZMTJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.39
Rot. Bonds2

About 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid

6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid (PubChem CID 162525958) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid.

Molecular Properties

Compound Name6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid
PubChem CID162525958
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(=O)O)(C2)C3
InChIInChI=1S/C17H18O2/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H,18,19)
InChIKeyVBJFDBDVTIZMTJ-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The IUPAC name of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid (CID 162525958) is 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid.
What is the SMILES notation for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The canonical SMILES for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid is C=C1C2CC3(c4ccccc4)CC1C(C(=O)O)(C2)C3.
What is the InChIKey of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The InChIKey is VBJFDBDVTIZMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H,18,19).
What are the key properties of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid is sourced from PubChem (CID 162525958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).