trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate

C15H18O6 — CID 102255088

IUPACtrimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate
SMILESCOC(=O)C1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O6/c1-19-12(16)9-4-5-10-7-15(13(17)20-2,14(18)21-3)8-11(10)6-9/h6H,4-5,7-8H2,1-3H3
InChIKeyBMHMKWRBDMOLNX-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.30
Rot. Bonds3

About trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate

trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate (PubChem CID 102255088) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate
PubChem CID102255088
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nametrimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate
SMILESCOC(=O)C1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O6/c1-19-12(16)9-4-5-10-7-15(13(17)20-2,14(18)21-3)8-11(10)6-9/h6H,4-5,7-8H2,1-3H3
InChIKeyBMHMKWRBDMOLNX-UHFFFAOYSA-N
XLogP1.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate?
The IUPAC name of trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate (CID 102255088) is trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate.
What is the SMILES notation for trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate?
The canonical SMILES for trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate is COC(=O)C1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate?
The InChIKey is BMHMKWRBDMOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-19-12(16)9-4-5-10-7-15(13(17)20-2,14(18)21-3)8-11(10)6-9/h6H,4-5,7-8H2,1-3H3.
What are the key properties of trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate?
trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate is sourced from PubChem (CID 102255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).