(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

C26H40O3 — CID 18336234

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CC2CCC1C2
InChIInChI=1S/C26H40O3/c1-4-26(12-15-5-6-17(26)7-15)29-23(28)11-22(27)20-8-16-9-21(20)25-19-10-18(24(16)25)13(2)14(19)3/h13-22,24-25,27H,4-12H2,1-3H3
InChIKeyBSQJCLSFESXYRS-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.06
Rot. Bonds5

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (PubChem CID 18336234) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
PubChem CID18336234
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CC2CCC1C2
InChIInChI=1S/C26H40O3/c1-4-26(12-15-5-6-17(26)7-15)29-23(28)11-22(27)20-8-16-9-21(20)25-19-10-18(24(16)25)13(2)14(19)3/h13-22,24-25,27H,4-12H2,1-3H3
InChIKeyBSQJCLSFESXYRS-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate 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-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (CID 18336234) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The InChIKey is BSQJCLSFESXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-4-26(12-15-5-6-17(26)7-15)29-23(28)11-22(27)20-8-16-9-21(20)25-19-10-18(24(16)25)13(2)14(19)3/h13-22,24-25,27H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate has a molecular weight of 400.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).