4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one

C16H24O4 — CID 10826608

IUPAC4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one
SMILESC/C=C/C1(O)C(C)=CC(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C16H24O4/c1-7-8-16(18)12(6)9-13(17)14(19-10(2)3)15(16)20-11(4)5/h7-11,18H,1-6H3/b8-7+
InChIKeyUIYUOSMHLXAKJR-BQYQJAHWSA-N
MW280.36 g/mol
LogP2.88
Rot. Bonds5

About 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one

4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one (PubChem CID 10826608) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one
PubChem CID10826608
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one
SMILESC/C=C/C1(O)C(C)=CC(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C16H24O4/c1-7-8-16(18)12(6)9-13(17)14(19-10(2)3)15(16)20-11(4)5/h7-11,18H,1-6H3/b8-7+
InChIKeyUIYUOSMHLXAKJR-BQYQJAHWSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 52913670
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Hydroxy-4-isopropenyl-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10495163
3-Hydroxy-2-(1-hydroxypropyl)-6-methyl-4H-pyran-4-one
CID 10655077
4-Hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
CID 86124831
3-Hydroxy-6-(hydroxymethyl)-2-(3-methylbut-3-en-2-yl)pyran-4-one
CID 117838188
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
CID 121399557
4-Hydroxy-2,3-dimethoxy-6-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one
CID 123261910
4-Hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one
CID 123501860
3-Hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
CID 142476474
4-Hydroxy-4-(2-methylprop-1-enyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10682370
4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-4-[(1E)-1-methyl-1-propenyl]-2,5-cyclohexadien-1-one
CID 10805921

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one (CID 10826608) is 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one is C/C=C/C1(O)C(C)=CC(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one?
The InChIKey is UIYUOSMHLXAKJR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-8-16(18)12(6)9-13(17)14(19-10(2)3)15(16)20-11(4)5/h7-11,18H,1-6H3/b8-7+.
What are the key properties of 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one?
4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one has a molecular weight of 280.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10826608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).