6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one

C16H26O8 — CID 88706724

IUPAC6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCCCCOCC(O)C(O)C(=O)C=C
InChIInChI=1S/C16H26O8/c1-3-11(17)15(21)13(19)9-23-7-5-6-8-24-10-14(20)16(22)12(18)4-2/h3-4,13-16,19-22H,1-2,5-10H2
InChIKeyBAGSODFFHKMWSQ-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.25
Rot. Bonds15

About 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one

6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one (PubChem CID 88706724) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one.

Molecular Properties

Compound Name6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one
PubChem CID88706724
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCCCCOCC(O)C(O)C(=O)C=C
InChIInChI=1S/C16H26O8/c1-3-11(17)15(21)13(19)9-23-7-5-6-8-24-10-14(20)16(22)12(18)4-2/h3-4,13-16,19-22H,1-2,5-10H2
InChIKeyBAGSODFFHKMWSQ-UHFFFAOYSA-N
XLogP-1.25
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one?
The IUPAC name of 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one (CID 88706724) is 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one.
What is the SMILES notation for 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one?
The canonical SMILES for 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one is C=CC(=O)C(O)C(O)COCCCCOCC(O)C(O)C(=O)C=C.
What is the InChIKey of 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one?
The InChIKey is BAGSODFFHKMWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-3-11(17)15(21)13(19)9-23-7-5-6-8-24-10-14(20)16(22)12(18)4-2/h3-4,13-16,19-22H,1-2,5-10H2.
What are the key properties of 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one?
6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one has a molecular weight of 346.38 g/mol, XLogP of -1.25, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one is sourced from PubChem (CID 88706724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).