triethyl 1,3-dihydroindene-2,2,5-tricarboxylate

C18H22O6 — CID 10359519

IUPACtriethyl 1,3-dihydroindene-2,2,5-tricarboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C18H22O6/c1-4-22-15(19)12-7-8-13-10-18(11-14(13)9-12,16(20)23-5-2)17(21)24-6-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeyRPAXHWSYXHUINF-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.07
Rot. Bonds6

About triethyl 1,3-dihydroindene-2,2,5-tricarboxylate

triethyl 1,3-dihydroindene-2,2,5-tricarboxylate (PubChem CID 10359519) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is triethyl 1,3-dihydroindene-2,2,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1,3-dihydroindene-2,2,5-tricarboxylate
PubChem CID10359519
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nametriethyl 1,3-dihydroindene-2,2,5-tricarboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C18H22O6/c1-4-22-15(19)12-7-8-13-10-18(11-14(13)9-12,16(20)23-5-2)17(21)24-6-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeyRPAXHWSYXHUINF-UHFFFAOYSA-N
XLogP2.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.07
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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Related Compounds

triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
CID 12060096
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 1-imino-2,3-dihydroindene-5-carboxylate
CID 89172914
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-aminobenzoate
CID 2337
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
diethyl 4-methyl-1,3,6,8-tetrahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
CID 11088426

Frequently Asked Questions

What is the IUPAC name of triethyl 1,3-dihydroindene-2,2,5-tricarboxylate?
The IUPAC name of triethyl 1,3-dihydroindene-2,2,5-tricarboxylate (CID 10359519) is triethyl 1,3-dihydroindene-2,2,5-tricarboxylate.
What is the SMILES notation for triethyl 1,3-dihydroindene-2,2,5-tricarboxylate?
The canonical SMILES for triethyl 1,3-dihydroindene-2,2,5-tricarboxylate is CCOC(=O)c1ccc2c(c1)CC(C(=O)OCC)(C(=O)OCC)C2.
What is the InChIKey of triethyl 1,3-dihydroindene-2,2,5-tricarboxylate?
The InChIKey is RPAXHWSYXHUINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-4-22-15(19)12-7-8-13-10-18(11-14(13)9-12,16(20)23-5-2)17(21)24-6-3/h7-9H,4-6,10-11H2,1-3H3.
What are the key properties of triethyl 1,3-dihydroindene-2,2,5-tricarboxylate?
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1,3-dihydroindene-2,2,5-tricarboxylate is sourced from PubChem (CID 10359519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).