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

C17H24O5 — CID 118721174

IUPAC(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=O)OC1C=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1
InChIInChI=1S/C17H24O5/c1-11(8-15(19)20)6-7-17(21)12(2)9-14(22-13(3)18)10-16(17,4)5/h6-9,14,21H,10H2,1-5H3,(H,19,20)/b7-6+,11-8-
InChIKeyZZBZHOQMFCQILR-VEQVDCDKSA-N
MW308.37 g/mol
LogP2.61
Rot. Bonds4

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

(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 118721174) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID118721174
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=O)OC1C=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1
InChIInChI=1S/C17H24O5/c1-11(8-15(19)20)6-7-17(21)12(2)9-14(22-13(3)18)10-16(17,4)5/h6-9,14,21H,10H2,1-5H3,(H,19,20)/b7-6+,11-8-
InChIKeyZZBZHOQMFCQILR-VEQVDCDKSA-N
XLogP2.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CID 118721174) is (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is CC(=O)OC1C=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1.
What is the InChIKey of (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is ZZBZHOQMFCQILR-VEQVDCDKSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(8-15(19)20)6-7-17(21)12(2)9-14(22-13(3)18)10-16(17,4)5/h6-9,14,21H,10H2,1-5H3,(H,19,20)/b7-6+,11-8-.
What are the key properties of (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 308.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118721174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).