6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one

C14H22O5 — CID 173448499

IUPAC6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one
SMILESCC=CC(=O)CC(O)COCC(O)CC(=O)C=CC
InChIInChI=1S/C14H22O5/c1-3-5-11(15)7-13(17)9-19-10-14(18)8-12(16)6-4-2/h3-6,13-14,17-18H,7-10H2,1-2H3
InChIKeyULYYUOGSBSNNOT-UHFFFAOYSA-N
MW270.32 g/mol
LogP0.80
Rot. Bonds10

About 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one

6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one (PubChem CID 173448499) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one.

Molecular Properties

Compound Name6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one
PubChem CID173448499
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one
SMILESCC=CC(=O)CC(O)COCC(O)CC(=O)C=CC
InChIInChI=1S/C14H22O5/c1-3-5-11(15)7-13(17)9-19-10-14(18)8-12(16)6-4-2/h3-6,13-14,17-18H,7-10H2,1-2H3
InChIKeyULYYUOGSBSNNOT-UHFFFAOYSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one?
The IUPAC name of 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one (CID 173448499) is 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one.
What is the SMILES notation for 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one?
The canonical SMILES for 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one is CC=CC(=O)CC(O)COCC(O)CC(=O)C=CC.
What is the InChIKey of 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one?
The InChIKey is ULYYUOGSBSNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-5-11(15)7-13(17)9-19-10-14(18)8-12(16)6-4-2/h3-6,13-14,17-18H,7-10H2,1-2H3.
What are the key properties of 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one?
6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one has a molecular weight of 270.32 g/mol, XLogP of 0.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(2-hydroxy-4-oxohept-5-enoxy)hept-2-en-4-one is sourced from PubChem (CID 173448499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).