5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid

C28H44O3 — CID 174680295

IUPAC5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid
SMILESCC1CC2C=CC1C2.CCCCCCCCC(CCC(=O)O)OCc1ccc(C)cc1
InChIInChI=1S/C20H32O3.C8H12/c1-3-4-5-6-7-8-9-19(14-15-20(21)22)23-16-18-12-10-17(2)11-13-18;1-6-4-7-2-3-8(6)5-7/h10-13,19H,3-9,14-16H2,1-2H3,(H,21,22);2-3,6-8H,4-5H2,1H3
InChIKeyWKLUQNBGTZPVML-UHFFFAOYSA-N
MW428.66 g/mol
LogP7.71
Rot. Bonds13

About 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid

5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid (PubChem CID 174680295) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid.

Molecular Properties

Compound Name5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid
PubChem CID174680295
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid
SMILESCC1CC2C=CC1C2.CCCCCCCCC(CCC(=O)O)OCc1ccc(C)cc1
InChIInChI=1S/C20H32O3.C8H12/c1-3-4-5-6-7-8-9-19(14-15-20(21)22)23-16-18-12-10-17(2)11-13-18;1-6-4-7-2-3-8(6)5-7/h10-13,19H,3-9,14-16H2,1-2H3,(H,21,22);2-3,6-8H,4-5H2,1H3
InChIKeyWKLUQNBGTZPVML-UHFFFAOYSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088

Frequently Asked Questions

What is the IUPAC name of 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid?
The IUPAC name of 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid (CID 174680295) is 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid.
What is the SMILES notation for 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid?
The canonical SMILES for 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid is CC1CC2C=CC1C2.CCCCCCCCC(CCC(=O)O)OCc1ccc(C)cc1.
What is the InChIKey of 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid?
The InChIKey is WKLUQNBGTZPVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C8H12/c1-3-4-5-6-7-8-9-19(14-15-20(21)22)23-16-18-12-10-17(2)11-13-18;1-6-4-7-2-3-8(6)5-7/h10-13,19H,3-9,14-16H2,1-2H3,(H,21,22);2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid?
5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid has a molecular weight of 428.66 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbicyclo[2.2.1]hept-2-ene;4-[(4-methylphenyl)methoxy]dodecanoic acid is sourced from PubChem (CID 174680295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).