6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one

C10H12O5 — CID 141034748

IUPAC6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1C(=O)CCC(O)(O)O
InChIInChI=1S/C10H12O5/c11-8-4-2-1-3-7(8)9(12)5-6-10(13,14)15/h1-4,7,13-15H,5-6H2
InChIKeyMAWRUFTWXDMEDN-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.72
Rot. Bonds4

About 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one

6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 141034748) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID141034748
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1C(=O)CCC(O)(O)O
InChIInChI=1S/C10H12O5/c11-8-4-2-1-3-7(8)9(12)5-6-10(13,14)15/h1-4,7,13-15H,5-6H2
InChIKeyMAWRUFTWXDMEDN-UHFFFAOYSA-N
XLogP-0.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one
CID 140991636
N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
CID 140997111
8-bromocycloocta-2,4,6-trien-1-one
CID 71392363
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
CID 141088837
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706
(6R)-6-hydroxycyclohexa-2,4-dien-1-one
CID 122227918
6-cyclopropylcyclohexa-2,4-dien-1-one
CID 141363808
(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
CID 124639297
6-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 140982379
6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
CID 141191996
1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
CID 130027554

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one (CID 141034748) is 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one is O=C1C=CC=CC1C(=O)CCC(O)(O)O.
What is the InChIKey of 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MAWRUFTWXDMEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-8-4-2-1-3-7(8)9(12)5-6-10(13,14)15/h1-4,7,13-15H,5-6H2.
What are the key properties of 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one?
6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 212.20 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trihydroxybutanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).