[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate

C28H48O4 — CID 118856698

IUPAC[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCC
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-26(29)31-19-23-18-24-21-15-16-22(17-21)28(24)25(23)20-32-27(30)14-12-10-8-6-4-2/h21-25,28H,3-20H2,1-2H3
InChIKeyMELBJVBLJIDWGZ-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.09
Rot. Bonds16

About [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate

[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate (PubChem CID 118856698) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate.

Molecular Properties

Compound Name[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate
PubChem CID118856698
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCC
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-26(29)31-19-23-18-24-21-15-16-22(17-21)28(24)25(23)20-32-27(30)14-12-10-8-6-4-2/h21-25,28H,3-20H2,1-2H3
InChIKeyMELBJVBLJIDWGZ-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate with MolForge

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Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
4,7-Methano-1H-indene-2-methanol, octahydro-, 2-acetate
CID 115844
4,7-Methano-1H-indenemethanol, octahydro-, acetate
CID 161675
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
4,7-Methano-1H-indene-2-carboxylic acid, octahydro-, ethyl ester
CID 109169
4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
Octahydro-4,7-methano-1H-indene-2-methanol acetate
CID 121494090
ethyl (1R,6S,7R)-tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 127024437

Frequently Asked Questions

What is the IUPAC name of [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate?
The IUPAC name of [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate (CID 118856698) is [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate.
What is the SMILES notation for [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate?
The canonical SMILES for [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate is CCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCC.
What is the InChIKey of [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate?
The InChIKey is MELBJVBLJIDWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-7-9-11-13-26(29)31-19-23-18-24-21-15-16-22(17-21)28(24)25(23)20-32-27(30)14-12-10-8-6-4-2/h21-25,28H,3-20H2,1-2H3.
What are the key properties of [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate?
[3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate has a molecular weight of 448.69 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(octanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl octanoate is sourced from PubChem (CID 118856698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).