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

C16H22O4 — CID 177448491

IUPAC(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC[C@]1(C)CC(=O)C=C(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C16H22O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h6-9,20H,5,10H2,1-4H3,(H,18,19)/b7-6+,11-8-/t15-,16+/m1/s1
InChIKeyZIOXWNOXEYMIRH-WOMZPRLVSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds4

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

(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 177448491) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID177448491
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC[C@]1(C)CC(=O)C=C(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C16H22O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h6-9,20H,5,10H2,1-4H3,(H,18,19)/b7-6+,11-8-/t15-,16+/m1/s1
InChIKeyZIOXWNOXEYMIRH-WOMZPRLVSA-N
XLogP2.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
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)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 177448491) is (2Z,4E)-5-[(1R,6R)-6-ethyl-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-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC[C@]1(C)CC(=O)C=C(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is ZIOXWNOXEYMIRH-WOMZPRLVSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-15(4)10-13(17)9-12(3)16(15,20)7-6-11(2)8-14(18)19/h6-9,20H,5,10H2,1-4H3,(H,18,19)/b7-6+,11-8-/t15-,16+/m1/s1.
What are the key properties of (2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.64, 4 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)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 177448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).