2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one

C13H16O3 — CID 170619933

IUPAC2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one
SMILESCCCCCC(O)c1ccc(O)c2c(=O)c12
InChIInChI=1S/C13H16O3/c1-2-3-4-5-9(14)8-6-7-10(15)12-11(8)13(12)16/h6-7,9,14-15H,2-5H2,1H3
InChIKeyBNGFTXGNUWRUJU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.39
Rot. Bonds5

About 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one

2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one (PubChem CID 170619933) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one.

Molecular Properties

Compound Name2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one
PubChem CID170619933
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one
SMILESCCCCCC(O)c1ccc(O)c2c(=O)c12
InChIInChI=1S/C13H16O3/c1-2-3-4-5-9(14)8-6-7-10(15)12-11(8)13(12)16/h6-7,9,14-15H,2-5H2,1H3
InChIKeyBNGFTXGNUWRUJU-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
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CID 10466191
1-(2,6-dimethyl-3-pyridinyl)hexan-1-ol
CID 105086146
2-(1-hydroxyhexyl)anthracene-1,4,9,10-tetrone
CID 10544971
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
1-[2,4-di(propan-2-yl)phenyl]hexan-1-ol
CID 63427128
1-(2,6-dimethyl-3-pyridinyl)nonan-1-ol
CID 105085795
1-(2-chlorophenyl)hexan-1-ol
CID 62606389
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
1-[2,4-di(propan-2-yl)phenyl]heptan-1-ol
CID 114753381
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The IUPAC name of 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one (CID 170619933) is 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one.
What is the SMILES notation for 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The canonical SMILES for 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one is CCCCCC(O)c1ccc(O)c2c(=O)c12.
What is the InChIKey of 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The InChIKey is BNGFTXGNUWRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-5-9(14)8-6-7-10(15)12-11(8)13(12)16/h6-7,9,14-15H,2-5H2,1H3.
What are the key properties of 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one?
2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one has a molecular weight of 220.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one is sourced from PubChem (CID 170619933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).