2,3-dibutylinden-1-one

C17H22O — CID 10657817

IUPAC2,3-dibutylinden-1-one
SMILESCCCCC1=C(CCCC)c2ccccc2C1=O
InChIInChI=1S/C17H22O/c1-3-5-9-13-14-11-7-8-12-16(14)17(18)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyHAKYVCDRJQIACS-UHFFFAOYSA-N
MW242.36 g/mol
LogP5.02
Rot. Bonds6

About 2,3-dibutylinden-1-one

2,3-dibutylinden-1-one (PubChem CID 10657817) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,3-dibutylinden-1-one.

Molecular Properties

Compound Name2,3-dibutylinden-1-one
PubChem CID10657817
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2,3-dibutylinden-1-one
SMILESCCCCC1=C(CCCC)c2ccccc2C1=O
InChIInChI=1S/C17H22O/c1-3-5-9-13-14-11-7-8-12-16(14)17(18)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyHAKYVCDRJQIACS-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylinden-1-one?
The IUPAC name of 2,3-dibutylinden-1-one (CID 10657817) is 2,3-dibutylinden-1-one.
What is the SMILES notation for 2,3-dibutylinden-1-one?
The canonical SMILES for 2,3-dibutylinden-1-one is CCCCC1=C(CCCC)c2ccccc2C1=O.
What is the InChIKey of 2,3-dibutylinden-1-one?
The InChIKey is HAKYVCDRJQIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-3-5-9-13-14-11-7-8-12-16(14)17(18)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 2,3-dibutylinden-1-one?
2,3-dibutylinden-1-one has a molecular weight of 242.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylinden-1-one is sourced from PubChem (CID 10657817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).