1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one

C15H14O2 — CID 10704431

IUPAC1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one
SMILESO=C1c2ccc3ccccc3c2C1CCCO
InChIInChI=1S/C15H14O2/c16-9-3-6-12-14-11-5-2-1-4-10(11)7-8-13(14)15(12)17/h1-2,4-5,7-8,12,16H,3,6,9H2
InChIKeyXXLYVSXOYLEXDQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one

1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one (PubChem CID 10704431) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one
PubChem CID10704431
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one
SMILESO=C1c2ccc3ccccc3c2C1CCCO
InChIInChI=1S/C15H14O2/c16-9-3-6-12-14-11-5-2-1-4-10(11)7-8-13(14)15(12)17/h1-2,4-5,7-8,12,16H,3,6,9H2
InChIKeyXXLYVSXOYLEXDQ-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one (CID 10704431) is 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one is O=C1c2ccc3ccccc3c2C1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one?
The InChIKey is XXLYVSXOYLEXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-9-3-6-12-14-11-5-2-1-4-10(11)7-8-13(14)15(12)17/h1-2,4-5,7-8,12,16H,3,6,9H2.
What are the key properties of 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one?
1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one has a molecular weight of 226.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one is sourced from PubChem (CID 10704431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).