5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one

C18H30O6 — CID 87758753

IUPAC5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one
SMILESC=CC(=O)CC(O)COCCCCCCOCC(O)CC(=O)C=C
InChIInChI=1S/C18H30O6/c1-3-15(19)11-17(21)13-23-9-7-5-6-8-10-24-14-18(22)12-16(20)4-2/h3-4,17-18,21-22H,1-2,5-14H2
InChIKeyDTOQBCMZOIVTFZ-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.59
Rot. Bonds17

About 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one

5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one (PubChem CID 87758753) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one
PubChem CID87758753
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one
SMILESC=CC(=O)CC(O)COCCCCCCOCC(O)CC(=O)C=C
InChIInChI=1S/C18H30O6/c1-3-15(19)11-17(21)13-23-9-7-5-6-8-10-24-14-18(22)12-16(20)4-2/h3-4,17-18,21-22H,1-2,5-14H2
InChIKeyDTOQBCMZOIVTFZ-UHFFFAOYSA-N
XLogP1.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one?
The IUPAC name of 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one (CID 87758753) is 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one?
The canonical SMILES for 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one is C=CC(=O)CC(O)COCCCCCCOCC(O)CC(=O)C=C.
What is the InChIKey of 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one?
The InChIKey is DTOQBCMZOIVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-3-15(19)11-17(21)13-23-9-7-5-6-8-10-24-14-18(22)12-16(20)4-2/h3-4,17-18,21-22H,1-2,5-14H2.
What are the key properties of 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one?
5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one has a molecular weight of 342.43 g/mol, XLogP of 1.59, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[6-(2-hydroxy-4-oxohex-5-enoxy)hexoxy]hex-1-en-3-one is sourced from PubChem (CID 87758753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).