(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate

C26H42O3 — CID 21351623

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
SMILESCCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C26H42O3/c1-4-16-9-17(5-2)25-22-12-19(24(16)25)10-18(22)11-21(27)13-23(28)29-26(3)14-15-6-7-20(26)8-15/h15-22,24-25,27H,4-14H2,1-3H3
InChIKeyGXFXNJQLONYZCF-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.59
Rot. Bonds7

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate (PubChem CID 21351623) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
PubChem CID21351623
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
SMILESCCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C26H42O3/c1-4-16-9-17(5-2)25-22-12-19(24(16)25)10-18(22)11-21(27)13-23(28)29-26(3)14-15-6-7-20(26)8-15/h15-22,24-25,27H,4-14H2,1-3H3
InChIKeyGXFXNJQLONYZCF-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate 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 (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate (CID 21351623) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate is CCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The InChIKey is GXFXNJQLONYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-4-16-9-17(5-2)25-22-12-19(24(16)25)10-18(22)11-21(27)13-23(28)29-26(3)14-15-6-7-20(26)8-15/h15-22,24-25,27H,4-14H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate has a molecular weight of 402.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate is sourced from PubChem (CID 21351623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).