1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one

C16H26O7 — CID 90719390

IUPAC1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one
SMILESO=C(C=COC=CC(=O)C(O)CCCCO)C(O)CCCCO
InChIInChI=1S/C16H26O7/c17-9-3-1-5-13(19)15(21)7-11-23-12-8-16(22)14(20)6-2-4-10-18/h7-8,11-14,17-20H,1-6,9-10H2
InChIKeyYISBVEYAPVEBMR-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.22
Rot. Bonds14

About 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one

1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one (PubChem CID 90719390) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one.

Molecular Properties

Compound Name1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one
PubChem CID90719390
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one
SMILESO=C(C=COC=CC(=O)C(O)CCCCO)C(O)CCCCO
InChIInChI=1S/C16H26O7/c17-9-3-1-5-13(19)15(21)7-11-23-12-8-16(22)14(20)6-2-4-10-18/h7-8,11-14,17-20H,1-6,9-10H2
InChIKeyYISBVEYAPVEBMR-UHFFFAOYSA-N
XLogP0.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one?
The IUPAC name of 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one (CID 90719390) is 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one.
What is the SMILES notation for 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one?
The canonical SMILES for 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one is O=C(C=COC=CC(=O)C(O)CCCCO)C(O)CCCCO.
What is the InChIKey of 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one?
The InChIKey is YISBVEYAPVEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c17-9-3-1-5-13(19)15(21)7-11-23-12-8-16(22)14(20)6-2-4-10-18/h7-8,11-14,17-20H,1-6,9-10H2.
What are the key properties of 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one?
1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one has a molecular weight of 330.38 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dihydroxy-3-oxooct-1-enoxy)-4,8-dihydroxyoct-1-en-3-one is sourced from PubChem (CID 90719390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).