4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one

C16H20O2 — CID 134983246

IUPAC4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
SMILESCCCCC1=C2CCC3=CCCC3=C2COC1=O
InChIInChI=1S/C16H20O2/c1-2-3-6-14-13-9-8-11-5-4-7-12(11)15(13)10-18-16(14)17/h5H,2-4,6-10H2,1H3
InChIKeyGVQAXQJVGJUZCB-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.84
Rot. Bonds3

About 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one

4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one (PubChem CID 134983246) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one.

Molecular Properties

Compound Name4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
PubChem CID134983246
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
SMILESCCCCC1=C2CCC3=CCCC3=C2COC1=O
InChIInChI=1S/C16H20O2/c1-2-3-6-14-13-9-8-11-5-4-7-12(11)15(13)10-18-16(14)17/h5H,2-4,6-10H2,1H3
InChIKeyGVQAXQJVGJUZCB-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The IUPAC name of 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one (CID 134983246) is 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one.
What is the SMILES notation for 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The canonical SMILES for 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one is CCCCC1=C2CCC3=CCCC3=C2COC1=O.
What is the InChIKey of 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The InChIKey is GVQAXQJVGJUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-6-14-13-9-8-11-5-4-7-12(11)15(13)10-18-16(14)17/h5H,2-4,6-10H2,1H3.
What are the key properties of 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one has a molecular weight of 244.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one is sourced from PubChem (CID 134983246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).