methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

C17H24O4 — CID 123552423

IUPACmethyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCOC(=O)C=C(C)C=CC1(O)C(C)=C(C)C(=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11(9-15(19)21-6)7-8-17(20)13(3)12(2)14(18)10-16(17,4)5/h7-9,20H,10H2,1-6H3
InChIKeyZLRPASRQGHEAFL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (PubChem CID 123552423) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
PubChem CID123552423
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCOC(=O)C=C(C)C=CC1(O)C(C)=C(C)C(=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11(9-15(19)21-6)7-8-17(20)13(3)12(2)14(18)10-16(17,4)5/h7-9,20H,10H2,1-6H3
InChIKeyZLRPASRQGHEAFL-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (CID 123552423) is methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is COC(=O)C=C(C)C=CC1(O)C(C)=C(C)C(=O)CC1(C)C.
What is the InChIKey of methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is ZLRPASRQGHEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(9-15(19)21-6)7-8-17(20)13(3)12(2)14(18)10-16(17,4)5/h7-9,20H,10H2,1-6H3.
What are the key properties of methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 292.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 123552423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).