[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate

C36H64O4 — CID 71301397

IUPAC[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-34(37)39-27-31-26-32-29-23-24-30(25-29)36(32)33(31)28-40-35(38)22-20-18-16-14-12-10-8-6-4-2/h29-33,36H,3-28H2,1-2H3
InChIKeyXLGZVOVFRJPMCJ-UHFFFAOYSA-N
MW560.90 g/mol
LogP10.21
Rot. Bonds24

About [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate

[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate (PubChem CID 71301397) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate.

Molecular Properties

Compound Name[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate
PubChem CID71301397
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-34(37)39-27-31-26-32-29-23-24-30(25-29)36(32)33(31)28-40-35(38)22-20-18-16-14-12-10-8-6-4-2/h29-33,36H,3-28H2,1-2H3
InChIKeyXLGZVOVFRJPMCJ-UHFFFAOYSA-N
XLogP10.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate?
The IUPAC name of [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate (CID 71301397) is [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate.
What is the SMILES notation for [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate?
The canonical SMILES for [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1CC2C3CCC(C3)C2C1COC(=O)CCCCCCCCCCC.
What is the InChIKey of [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate?
The InChIKey is XLGZVOVFRJPMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-34(37)39-27-31-26-32-29-23-24-30(25-29)36(32)33(31)28-40-35(38)22-20-18-16-14-12-10-8-6-4-2/h29-33,36H,3-28H2,1-2H3.
What are the key properties of [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate?
[3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate has a molecular weight of 560.90 g/mol, XLogP of 10.21, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dodecanoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl dodecanoate is sourced from PubChem (CID 71301397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).