5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H18O5 — CID 135084382

IUPAC5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCC/C=C/CO)C(=O)O1
InChIInChI=1S/C12H18O5/c1-12(2)16-10(14)9(11(15)17-12)7-5-3-4-6-8-13/h4,6,9,13H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyPRZQNWUWWXZJAB-GQCTYLIASA-N
MW242.27 g/mol
LogP1.16
Rot. Bonds5

About 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 135084382) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID135084382
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCC/C=C/CO)C(=O)O1
InChIInChI=1S/C12H18O5/c1-12(2)16-10(14)9(11(15)17-12)7-5-3-4-6-8-13/h4,6,9,13H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyPRZQNWUWWXZJAB-GQCTYLIASA-N
XLogP1.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
5-Dec-4-enoyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 91318791
5-(6-Hydroxyhex-4-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 140211197
diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate
CID 10516330
diethyl 2-[(E)-5-hydroxyhept-3-enyl]propanedioate
CID 10612242
diethyl 2-[(E)-5-hydroxyhex-3-enyl]propanedioate
CID 10658858
diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate
CID 10682628
dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate
CID 10847733
dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11807282
5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 15277204
6-Hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one
CID 101157400
5-[(E)-dec-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 101157402

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 135084382) is 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCC/C=C/CO)C(=O)O1.
What is the InChIKey of 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PRZQNWUWWXZJAB-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2)16-10(14)9(11(15)17-12)7-5-3-4-6-8-13/h4,6,9,13H,3,5,7-8H2,1-2H3/b6-4+.
What are the key properties of 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 242.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 135084382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).