2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C15H22O3 — CID 5320197

IUPAC2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)ccc1CCC(C)(C)O
InChIInChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17)
InChIKeyUJTUBQLWXQBGKD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds4

About 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 5320197) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID5320197
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)ccc1CCC(C)(C)O
InChIInChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17)
InChIKeyUJTUBQLWXQBGKD-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 586439
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
4-(2-fluoro-4-methylphenyl)-2-methylbutan-2-ol
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1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 5323589
4-[2-(4-amino-2-propan-2-ylphenyl)ethyl]-3-propan-2-ylaniline
CID 22019812
2-methyl-4-(2,4,5-trimethylphenyl)butan-2-ol
CID 82470365
butane;4-ethyl-5-propan-2-ylbenzene-1,2-diol
CID 142271065
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
CID 166533091
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 11269474
4-(hydroxymethyl)-3-propan-2-ylphenol
CID 22011208

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 5320197) is 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1cc(=O)c(O)ccc1CCC(C)(C)O.
What is the InChIKey of 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is UJTUBQLWXQBGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 5320197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).