(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H40O3Si — CID 101455167

IUPAC(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCC1=C[C@H]2C(=O)[C@]1(CCCCCC)[C@H]([Si](C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C23H40O3Si/c1-6-8-10-12-14-17-16-18-19(22(25)26)21(27(3,4)5)23(17,20(18)24)15-13-11-9-7-2/h16,18-19,21H,6-15H2,1-5H3,(H,25,26)/t18-,19-,21-,23-/m1/s1
InChIKeyIYOKPZXHXHELGR-LUBSMZHTSA-N
MW392.66 g/mol
LogP6.46
Rot. Bonds12

About (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101455167) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID101455167
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Name(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCC1=C[C@H]2C(=O)[C@]1(CCCCCC)[C@H]([Si](C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C23H40O3Si/c1-6-8-10-12-14-17-16-18-19(22(25)26)21(27(3,4)5)23(17,20(18)24)15-13-11-9-7-2/h16,18-19,21H,6-15H2,1-5H3,(H,25,26)/t18-,19-,21-,23-/m1/s1
InChIKeyIYOKPZXHXHELGR-LUBSMZHTSA-N
XLogP6.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70149268
2-(5-heptyl-3-oxofuran-2-yl)acetic acid
CID 86240267
2,3-dihexadecylterephthalic acid
CID 70135464
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101455167) is (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCC1=C[C@H]2C(=O)[C@]1(CCCCCC)[C@H]([Si](C)(C)C)[C@@H]2C(=O)O.
What is the InChIKey of (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IYOKPZXHXHELGR-LUBSMZHTSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-6-8-10-12-14-17-16-18-19(22(25)26)21(27(3,4)5)23(17,20(18)24)15-13-11-9-7-2/h16,18-19,21H,6-15H2,1-5H3,(H,25,26)/t18-,19-,21-,23-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 392.66 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101455167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).