2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C28H42O4 — CID 67205252

IUPAC2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=C(C)C3CCC2(C(=O)O)C3(C)C)c(OC)c1
InChIInChI=1S/C28H42O4/c1-9-10-11-12-14-26(3,4)19-16-21(31-7)23(22(17-19)32-8)24-18(2)20-13-15-28(24,25(29)30)27(20,5)6/h16-17,20H,9-15H2,1-8H3,(H,29,30)
InChIKeyRLVJGLVJBGYDKY-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.25
Rot. Bonds10

About 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 67205252) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID67205252
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=C(C)C3CCC2(C(=O)O)C3(C)C)c(OC)c1
InChIInChI=1S/C28H42O4/c1-9-10-11-12-14-26(3,4)19-16-21(31-7)23(22(17-19)32-8)24-18(2)20-13-15-28(24,25(29)30)27(20,5)6/h16-17,20H,9-15H2,1-8H3,(H,29,30)
InChIKeyRLVJGLVJBGYDKY-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-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

Related Compounds

[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
CID 67207087
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
[(2S,6S)-5-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-1-methyl-3-tricyclo[4.1.0.02,7]hept-3-enyl]methanol
CID 143568824
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
CID 23246210
[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
CID 176561114
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 67205252) is 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CCCCCCC(C)(C)c1cc(OC)c(C2=C(C)C3CCC2(C(=O)O)C3(C)C)c(OC)c1.
What is the InChIKey of 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is RLVJGLVJBGYDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-9-10-11-12-14-26(3,4)19-16-21(31-7)23(22(17-19)32-8)24-18(2)20-13-15-28(24,25(29)30)27(20,5)6/h16-17,20H,9-15H2,1-8H3,(H,29,30).
What are the key properties of 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 442.64 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 67205252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).