4,5-dihydroxyocta-1,7-diene-3,6-dione

C8H10O4 — CID 88509439

IUPAC4,5-dihydroxyocta-1,7-diene-3,6-dione
SMILESC=CC(=O)C(O)C(O)C(=O)C=C
InChIInChI=1S/C8H10O4/c1-3-5(9)7(11)8(12)6(10)4-2/h3-4,7-8,11-12H,1-2H2
InChIKeyUKAGYRHMXMLMLB-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.78
Rot. Bonds5

About 4,5-dihydroxyocta-1,7-diene-3,6-dione

4,5-dihydroxyocta-1,7-diene-3,6-dione (PubChem CID 88509439) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4,5-dihydroxyocta-1,7-diene-3,6-dione.

Molecular Properties

Compound Name4,5-dihydroxyocta-1,7-diene-3,6-dione
PubChem CID88509439
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4,5-dihydroxyocta-1,7-diene-3,6-dione
SMILESC=CC(=O)C(O)C(O)C(=O)C=C
InChIInChI=1S/C8H10O4/c1-3-5(9)7(11)8(12)6(10)4-2/h3-4,7-8,11-12H,1-2H2
InChIKeyUKAGYRHMXMLMLB-UHFFFAOYSA-N
XLogP-0.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one
CID 174301593
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-methyl-3-oxopent-4-enal
CID 123435726
2-chloro-3-oxopent-4-enal
CID 173426703
4,7-dihydroxyoct-1-en-3-one
CID 174876046
6-hexoxy-4,5-dihydroxyhex-1-en-3-one
CID 174551719
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
6-hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118
2-(hydroxymethyl)-3-oxopent-4-enoic acid
CID 23212877
4-methylhex-1-en-3-one
CID 15724302
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxyocta-1,7-diene-3,6-dione?
The IUPAC name of 4,5-dihydroxyocta-1,7-diene-3,6-dione (CID 88509439) is 4,5-dihydroxyocta-1,7-diene-3,6-dione.
What is the SMILES notation for 4,5-dihydroxyocta-1,7-diene-3,6-dione?
The canonical SMILES for 4,5-dihydroxyocta-1,7-diene-3,6-dione is C=CC(=O)C(O)C(O)C(=O)C=C.
What is the InChIKey of 4,5-dihydroxyocta-1,7-diene-3,6-dione?
The InChIKey is UKAGYRHMXMLMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5(9)7(11)8(12)6(10)4-2/h3-4,7-8,11-12H,1-2H2.
What are the key properties of 4,5-dihydroxyocta-1,7-diene-3,6-dione?
4,5-dihydroxyocta-1,7-diene-3,6-dione has a molecular weight of 170.16 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxyocta-1,7-diene-3,6-dione is sourced from PubChem (CID 88509439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).