1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate

C25H40O4 — CID 20729166

IUPAC1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate
SMILESCC1C(C)C2CC1C1C3CC(CCCCCCC(=O)OCC4OCCO4)C(C3)C21
InChIInChI=1S/C25H40O4/c1-15-16(2)20-13-19(15)24-18-11-17(21(12-18)25(20)24)7-5-3-4-6-8-22(26)29-14-23-27-9-10-28-23/h15-21,23-25H,3-14H2,1-2H3
InChIKeyGJCUCSGELFPYMR-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.05
Rot. Bonds9

About 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate

1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate (PubChem CID 20729166) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate.

Molecular Properties

Compound Name1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate
PubChem CID20729166
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate
SMILESCC1C(C)C2CC1C1C3CC(CCCCCCC(=O)OCC4OCCO4)C(C3)C21
InChIInChI=1S/C25H40O4/c1-15-16(2)20-13-19(15)24-18-11-17(21(12-18)25(20)24)7-5-3-4-6-8-22(26)29-14-23-27-9-10-28-23/h15-21,23-25H,3-14H2,1-2H3
InChIKeyGJCUCSGELFPYMR-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate 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

1-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657362
1-Ethoxyethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657367
1-Ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20661464
Bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675727
1-[[4-[1-(5-Propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20697960
5-[6-[2-(1,3-Dioxolan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20700781
5-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20707336
5-[6-(Dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20707337
5-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 20707339
3-[10-(Dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid
CID 20707345
1-Ethoxyethyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20743843
5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 20820798

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate?
The IUPAC name of 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate (CID 20729166) is 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate.
What is the SMILES notation for 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate?
The canonical SMILES for 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate is CC1C(C)C2CC1C1C3CC(CCCCCCC(=O)OCC4OCCO4)C(C3)C21.
What is the InChIKey of 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate?
The InChIKey is GJCUCSGELFPYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-15-16(2)20-13-19(15)24-18-11-17(21(12-18)25(20)24)7-5-3-4-6-8-22(26)29-14-23-27-9-10-28-23/h15-21,23-25H,3-14H2,1-2H3.
What are the key properties of 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate?
1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate has a molecular weight of 404.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-ylmethyl 7-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)heptanoate is sourced from PubChem (CID 20729166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).