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

C12H18O5 — CID 88711493

IUPAC5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CC(O)COCC(O)CC(=O)C=C
InChIInChI=1S/C12H18O5/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h3-4,11-12,15-16H,1-2,5-8H2
InChIKeyNRCOQVPTGFQBBN-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.02
Rot. Bonds10

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

5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one (PubChem CID 88711493) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one
PubChem CID88711493
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CC(O)COCC(O)CC(=O)C=C
InChIInChI=1S/C12H18O5/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h3-4,11-12,15-16H,1-2,5-8H2
InChIKeyNRCOQVPTGFQBBN-UHFFFAOYSA-N
XLogP0.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.02
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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Related Compounds

CID 71323418
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CID 21020032
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CID 23534054
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CID 53981410
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CID 58782938
CID 58782938
CID 58783044
CID 58783044
CID 71618789
CID 71618789
CID 87758753
CID 87758753
CID 88597491
CID 88597491
CID 88706724
CID 88706724
CID 88711492
CID 88711492
CID 117702341
CID 117702341

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one?
The IUPAC name of 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one (CID 88711493) is 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one?
The canonical SMILES for 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one is C=CC(=O)CC(O)COCC(O)CC(=O)C=C.
What is the InChIKey of 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one?
The InChIKey is NRCOQVPTGFQBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h3-4,11-12,15-16H,1-2,5-8H2.
What are the key properties of 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one?
5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one has a molecular weight of 242.27 g/mol, XLogP of 0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one is sourced from PubChem (CID 88711493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).