2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione

C16H18O4 — CID 52950763

IUPAC2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C16H18O4/c1-2-3-13(18)16-14(19)8-11(9-15(16)20)10-4-6-12(17)7-5-10/h4-7,11,16-17H,2-3,8-9H2,1H3
InChIKeyUAUDSGMEFXXPEN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.39
Rot. Bonds4

About 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione

2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione (PubChem CID 52950763) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
PubChem CID52950763
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C16H18O4/c1-2-3-13(18)16-14(19)8-11(9-15(16)20)10-4-6-12(17)7-5-10/h4-7,11,16-17H,2-3,8-9H2,1H3
InChIKeyUAUDSGMEFXXPEN-UHFFFAOYSA-N
XLogP2.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione (CID 52950763) is 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(c2ccc(O)cc2)CC1=O.
What is the InChIKey of 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione?
The InChIKey is UAUDSGMEFXXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-3-13(18)16-14(19)8-11(9-15(16)20)10-4-6-12(17)7-5-10/h4-7,11,16-17H,2-3,8-9H2,1H3.
What are the key properties of 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione?
2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52950763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).