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

C16H18O4 — CID 89052205

IUPAC(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESC#CC1(C)CC(=O)C=C(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C16H18O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h1,6-9,20H,10H2,2-4H3,(H,18,19)/b7-6+,11-8-
InChIKeyMUNXLKSMKBJOIQ-VEQVDCDKSA-N
MW274.32 g/mol
LogP1.86
Rot. Bonds3

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

(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 89052205) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID89052205
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESC#CC1(C)CC(=O)C=C(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C16H18O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h1,6-9,20H,10H2,2-4H3,(H,18,19)/b7-6+,11-8-
InChIKeyMUNXLKSMKBJOIQ-VEQVDCDKSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CID 89052205) is (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is C#CC1(C)CC(=O)C=C(C)C1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is MUNXLKSMKBJOIQ-VEQVDCDKSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h1,6-9,20H,10H2,2-4H3,(H,18,19)/b7-6+,11-8-.
What are the key properties of (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 89052205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).