butyl 1-oxo-2,3-dihydroindene-5-carboxylate

C14H16O3 — CID 67484921

IUPACbutyl 1-oxo-2,3-dihydroindene-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C14H16O3/c1-2-3-8-17-14(16)11-4-6-12-10(9-11)5-7-13(12)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyVWPPVIWYGXZFHC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.77
Rot. Bonds4

About butyl 1-oxo-2,3-dihydroindene-5-carboxylate

butyl 1-oxo-2,3-dihydroindene-5-carboxylate (PubChem CID 67484921) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is butyl 1-oxo-2,3-dihydroindene-5-carboxylate.

Molecular Properties

Compound Namebutyl 1-oxo-2,3-dihydroindene-5-carboxylate
PubChem CID67484921
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namebutyl 1-oxo-2,3-dihydroindene-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C14H16O3/c1-2-3-8-17-14(16)11-4-6-12-10(9-11)5-7-13(12)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyVWPPVIWYGXZFHC-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
CID 66586123
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 43267445
butyl 7-carboxyoxy-9-oxofluorene-2-carboxylate
CID 70387792
butyl 4-amino-3-hydroxybenzoate
CID 10727111
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
azane;butyl 4-aminobenzoate
CID 175088613
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693

Frequently Asked Questions

What is the IUPAC name of butyl 1-oxo-2,3-dihydroindene-5-carboxylate?
The IUPAC name of butyl 1-oxo-2,3-dihydroindene-5-carboxylate (CID 67484921) is butyl 1-oxo-2,3-dihydroindene-5-carboxylate.
What is the SMILES notation for butyl 1-oxo-2,3-dihydroindene-5-carboxylate?
The canonical SMILES for butyl 1-oxo-2,3-dihydroindene-5-carboxylate is CCCCOC(=O)c1ccc2c(c1)CCC2=O.
What is the InChIKey of butyl 1-oxo-2,3-dihydroindene-5-carboxylate?
The InChIKey is VWPPVIWYGXZFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-8-17-14(16)11-4-6-12-10(9-11)5-7-13(12)15/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of butyl 1-oxo-2,3-dihydroindene-5-carboxylate?
butyl 1-oxo-2,3-dihydroindene-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-oxo-2,3-dihydroindene-5-carboxylate is sourced from PubChem (CID 67484921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).