methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate

C19H18O3 — CID 11055497

IUPACmethyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate
SMILESCOC(=O)c1cc2ccc1CCc1ccc(cc1C=O)CC2
InChIInChI=1S/C19H18O3/c1-22-19(21)18-11-14-3-2-13-4-6-15(17(10-13)12-20)8-9-16(18)7-5-14/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyVDMOJABOVCJHCI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.17
Rot. Bonds2

About methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate

methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate (PubChem CID 11055497) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate
PubChem CID11055497
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namemethyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate
SMILESCOC(=O)c1cc2ccc1CCc1ccc(cc1C=O)CC2
InChIInChI=1S/C19H18O3/c1-22-19(21)18-11-14-3-2-13-4-6-15(17(10-13)12-20)8-9-16(18)7-5-14/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyVDMOJABOVCJHCI-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate?
The IUPAC name of methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate (CID 11055497) is methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate.
What is the SMILES notation for methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate?
The canonical SMILES for methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate is COC(=O)c1cc2ccc1CCc1ccc(cc1C=O)CC2.
What is the InChIKey of methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate?
The InChIKey is VDMOJABOVCJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-22-19(21)18-11-14-3-2-13-4-6-15(17(10-13)12-20)8-9-16(18)7-5-14/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate?
methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-formyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 11055497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).