(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid

C21H28O2 — CID 162525699

IUPAC(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC/C=C1\C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C21H28O2/c1-4-8-18-15(2)11-21(17-9-6-5-7-10-17)13-16(18)12-20(3,14-21)19(22)23/h5-10,15-16H,4,11-14H2,1-3H3,(H,22,23)/b18-8+
InChIKeyOANMKTLCFSLLIC-QGMBQPNBSA-N
MW312.45 g/mol
LogP5.19
Rot. Bonds3

About (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid

(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 162525699) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID162525699
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC/C=C1\C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C21H28O2/c1-4-8-18-15(2)11-21(17-9-6-5-7-10-17)13-16(18)12-20(3,14-21)19(22)23/h5-10,15-16H,4,11-14H2,1-3H3,(H,22,23)/b18-8+
InChIKeyOANMKTLCFSLLIC-QGMBQPNBSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.19
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 (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid (CID 162525699) is (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid is CC/C=C1\C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2.
What is the InChIKey of (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is OANMKTLCFSLLIC-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-8-18-15(2)11-21(17-9-6-5-7-10-17)13-16(18)12-20(3,14-21)19(22)23/h5-10,15-16H,4,11-14H2,1-3H3,(H,22,23)/b18-8+.
What are the key properties of (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid?
(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 162525699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).