4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one

C18H20O2 — CID 23624505

IUPAC4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
SMILESCC(=O)CCc1cc(CCC(C)=O)c2cccccc1-2
InChIInChI=1S/C18H20O2/c1-13(19)8-10-15-12-16(11-9-14(2)20)18-7-5-3-4-6-17(15)18/h3-7,12H,8-11H2,1-2H3
InChIKeyCLLSRGOAGBUKSX-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.83
Rot. Bonds6

About 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one

4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one (PubChem CID 23624505) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
PubChem CID23624505
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
SMILESCC(=O)CCc1cc(CCC(C)=O)c2cccccc1-2
InChIInChI=1S/C18H20O2/c1-13(19)8-10-15-12-16(11-9-14(2)20)18-7-5-3-4-6-17(15)18/h3-7,12H,8-11H2,1-2H3
InChIKeyCLLSRGOAGBUKSX-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one?
The IUPAC name of 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one (CID 23624505) is 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one.
What is the SMILES notation for 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one?
The canonical SMILES for 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one is CC(=O)CCc1cc(CCC(C)=O)c2cccccc1-2.
What is the InChIKey of 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one?
The InChIKey is CLLSRGOAGBUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13(19)8-10-15-12-16(11-9-14(2)20)18-7-5-3-4-6-17(15)18/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one?
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one is sourced from PubChem (CID 23624505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).