dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate

C23H26O5 — CID 10937820

IUPACdimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(C=O)C2=C1C(=O)OC
InChIInChI=1S/C23H26O5/c1-13-8-9-17(21(25)27-6)20(22(26)28-7)19-15(12-24)11-16(23(3,4)5)10-14(2)18(13)19/h8-12H,1-7H3
InChIKeyMXVRKBDRXWLGGZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.94
Rot. Bonds3

About dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate

dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate (PubChem CID 10937820) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate
PubChem CID10937820
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namedimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(C=O)C2=C1C(=O)OC
InChIInChI=1S/C23H26O5/c1-13-8-9-17(21(25)27-6)20(22(26)28-7)19-15(12-24)11-16(23(3,4)5)10-14(2)18(13)19/h8-12H,1-7H3
InChIKeyMXVRKBDRXWLGGZ-UHFFFAOYSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate (CID 10937820) is dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate is COC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(C=O)C2=C1C(=O)OC.
What is the InChIKey of dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate?
The InChIKey is MXVRKBDRXWLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-13-8-9-17(21(25)27-6)20(22(26)28-7)19-15(12-24)11-16(23(3,4)5)10-14(2)18(13)19/h8-12H,1-7H3.
What are the key properties of dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate?
dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 10937820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).