(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

C16H22O4 — CID 118225409

IUPAC(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)(C)C(O)C1=O
InChIInChI=1S/C16H22O4/c1-9(8-13(17)18)6-7-12-10(2)11(3)14(19)15(20)16(12,4)5/h6-8,12,15,20H,1-5H3,(H,17,18)/b7-6+,9-8-
InChIKeyMOKOBNVRSHRTDH-MUIOLIGRSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds3

About (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 118225409) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID118225409
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)(C)C(O)C1=O
InChIInChI=1S/C16H22O4/c1-9(8-13(17)18)6-7-12-10(2)11(3)14(19)15(20)16(12,4)5/h6-8,12,15,20H,1-5H3,(H,17,18)/b7-6+,9-8-
InChIKeyMOKOBNVRSHRTDH-MUIOLIGRSA-N
XLogP2.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CID 118225409) is (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is CC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)(C)C(O)C1=O.
What is the InChIKey of (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is MOKOBNVRSHRTDH-MUIOLIGRSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(8-13(17)18)6-7-12-10(2)11(3)14(19)15(20)16(12,4)5/h6-8,12,15,20H,1-5H3,(H,17,18)/b7-6+,9-8-.
What are the key properties of (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118225409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).