pentanoyl 3,4,5-trihydroxybenzoate

C12H14O6 — CID 174449585

IUPACpentanoyl 3,4,5-trihydroxybenzoate
SMILESCCCCC(=O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C12H14O6/c1-2-3-4-10(15)18-12(17)7-5-8(13)11(16)9(14)6-7/h5-6,13-14,16H,2-4H2,1H3
InChIKeyQHMIKPWNCQTVEE-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.68
Rot. Bonds4

About pentanoyl 3,4,5-trihydroxybenzoate

pentanoyl 3,4,5-trihydroxybenzoate (PubChem CID 174449585) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is pentanoyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namepentanoyl 3,4,5-trihydroxybenzoate
PubChem CID174449585
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namepentanoyl 3,4,5-trihydroxybenzoate
SMILESCCCCC(=O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C12H14O6/c1-2-3-4-10(15)18-12(17)7-5-8(13)11(16)9(14)6-7/h5-6,13-14,16H,2-4H2,1H3
InChIKeyQHMIKPWNCQTVEE-UHFFFAOYSA-N
XLogP1.68
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
pentanoyl 4-aminobenzoate
CID 57186397
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 175867698
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
octanoyl benzoate
CID 15556056
hexanoyl 4-methylbenzoate
CID 154360764
hexadecanoyl benzoate
CID 57040691
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477

Frequently Asked Questions

What is the IUPAC name of pentanoyl 3,4,5-trihydroxybenzoate?
The IUPAC name of pentanoyl 3,4,5-trihydroxybenzoate (CID 174449585) is pentanoyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for pentanoyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for pentanoyl 3,4,5-trihydroxybenzoate is CCCCC(=O)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of pentanoyl 3,4,5-trihydroxybenzoate?
The InChIKey is QHMIKPWNCQTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-2-3-4-10(15)18-12(17)7-5-8(13)11(16)9(14)6-7/h5-6,13-14,16H,2-4H2,1H3.
What are the key properties of pentanoyl 3,4,5-trihydroxybenzoate?
pentanoyl 3,4,5-trihydroxybenzoate has a molecular weight of 254.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 174449585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).