1-butoxy-1,2,3,6-tetrahydroinden-5-one

C13H18O2 — CID 23462555

IUPAC1-butoxy-1,2,3,6-tetrahydroinden-5-one
SMILESCCCCOC1CCC2=CC(=O)CC=C21
InChIInChI=1S/C13H18O2/c1-2-3-8-15-13-7-4-10-9-11(14)5-6-12(10)13/h6,9,13H,2-5,7-8H2,1H3
InChIKeyRTTSGFGTVFYXPK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.79
Rot. Bonds4

About 1-butoxy-1,2,3,6-tetrahydroinden-5-one

1-butoxy-1,2,3,6-tetrahydroinden-5-one (PubChem CID 23462555) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-butoxy-1,2,3,6-tetrahydroinden-5-one.

Molecular Properties

Compound Name1-butoxy-1,2,3,6-tetrahydroinden-5-one
PubChem CID23462555
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-butoxy-1,2,3,6-tetrahydroinden-5-one
SMILESCCCCOC1CCC2=CC(=O)CC=C21
InChIInChI=1S/C13H18O2/c1-2-3-8-15-13-7-4-10-9-11(14)5-6-12(10)13/h6,9,13H,2-5,7-8H2,1H3
InChIKeyRTTSGFGTVFYXPK-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-1,2,3,6-tetrahydroinden-5-one?
The IUPAC name of 1-butoxy-1,2,3,6-tetrahydroinden-5-one (CID 23462555) is 1-butoxy-1,2,3,6-tetrahydroinden-5-one.
What is the SMILES notation for 1-butoxy-1,2,3,6-tetrahydroinden-5-one?
The canonical SMILES for 1-butoxy-1,2,3,6-tetrahydroinden-5-one is CCCCOC1CCC2=CC(=O)CC=C21.
What is the InChIKey of 1-butoxy-1,2,3,6-tetrahydroinden-5-one?
The InChIKey is RTTSGFGTVFYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-8-15-13-7-4-10-9-11(14)5-6-12(10)13/h6,9,13H,2-5,7-8H2,1H3.
What are the key properties of 1-butoxy-1,2,3,6-tetrahydroinden-5-one?
1-butoxy-1,2,3,6-tetrahydroinden-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-1,2,3,6-tetrahydroinden-5-one is sourced from PubChem (CID 23462555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).