tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

C19H28O4 — CID 118721171

IUPACtert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4/c1-13(10-16(21)23-17(3,4)5)8-9-19(22)14(2)11-15(20)12-18(19,6)7/h8-11,22H,12H2,1-7H3/b9-8+,13-10-
InChIKeyQJIYGWWKHDSUJB-WOKGKLDWSA-N
MW320.43 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (PubChem CID 118721171) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
PubChem CID118721171
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4/c1-13(10-16(21)23-17(3,4)5)8-9-19(22)14(2)11-15(20)12-18(19,6)7/h8-11,22H,12H2,1-7H3/b9-8+,13-10-
InChIKeyQJIYGWWKHDSUJB-WOKGKLDWSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.51
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 tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (CID 118721171) is tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is QJIYGWWKHDSUJB-WOKGKLDWSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(10-16(21)23-17(3,4)5)8-9-19(22)14(2)11-15(20)12-18(19,6)7/h8-11,22H,12H2,1-7H3/b9-8+,13-10-.
What are the key properties of tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 320.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).