(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid

C15H22O4 — CID 14702799

IUPAC(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@]1(O)[C@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-7,11,19H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,15+/m1/s1
InChIKeyLPYBIZVNSMWXPK-RGPCXDIUSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds3

About (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 14702799) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid
PubChem CID14702799
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@]1(O)[C@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-7,11,19H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,15+/m1/s1
InChIKeyLPYBIZVNSMWXPK-RGPCXDIUSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
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-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid (CID 14702799) is (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@]1(O)[C@H](C)CC(=O)CC1(C)C.
What is the InChIKey of (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is LPYBIZVNSMWXPK-RGPCXDIUSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-7,11,19H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,15+/m1/s1.
What are the key properties of (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 14702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).