6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H18O5 — CID 25033609

IUPAC6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC/C=C/C(O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8-9,14H,6-7H2,1-3H3/b5-4+
InChIKeyOOZWRTGXTXNJGH-SNAWJCMRSA-N
MW254.28 g/mol
LogP1.47
Rot. Bonds5

About 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 25033609) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID25033609
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC/C=C/C(O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8-9,14H,6-7H2,1-3H3/b5-4+
InChIKeyOOZWRTGXTXNJGH-SNAWJCMRSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
(-)-2,2-Dimethyl-6-(4-hydroxypentyl)-1,3-dioxin-4-one
CID 14559529
6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11161079
6-[3-(2-Ethenyl-1,3-dioxolan-2-yl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 46915617

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 25033609) is 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is C/C=C/C(O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is OOZWRTGXTXNJGH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8-9,14H,6-7H2,1-3H3/b5-4+.
What are the key properties of 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 254.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 25033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).