butan-1-ol;ethyl 3,4,5-trihydroxybenzoate

C13H20O6 — CID 141464101

IUPACbutan-1-ol;ethyl 3,4,5-trihydroxybenzoate
SMILESCCCCO.CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O5.C4H10O/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5;1-2-3-4-5/h3-4,10-12H,2H2,1H3;5H,2-4H2,1H3
InChIKeyQUNIBOJVZFCSOT-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.76
Rot. Bonds4

About butan-1-ol;ethyl 3,4,5-trihydroxybenzoate

butan-1-ol;ethyl 3,4,5-trihydroxybenzoate (PubChem CID 141464101) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is butan-1-ol;ethyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namebutan-1-ol;ethyl 3,4,5-trihydroxybenzoate
PubChem CID141464101
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namebutan-1-ol;ethyl 3,4,5-trihydroxybenzoate
SMILESCCCCO.CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O5.C4H10O/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5;1-2-3-4-5/h3-4,10-12H,2H2,1H3;5H,2-4H2,1H3
InChIKeyQUNIBOJVZFCSOT-UHFFFAOYSA-N
XLogP1.76
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
propyl 3,4,5-trihydroxybenzoate
CID 4947
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;ethyl 3,4,5-trihydroxybenzoate?
The IUPAC name of butan-1-ol;ethyl 3,4,5-trihydroxybenzoate (CID 141464101) is butan-1-ol;ethyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for butan-1-ol;ethyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for butan-1-ol;ethyl 3,4,5-trihydroxybenzoate is CCCCO.CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of butan-1-ol;ethyl 3,4,5-trihydroxybenzoate?
The InChIKey is QUNIBOJVZFCSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5.C4H10O/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5;1-2-3-4-5/h3-4,10-12H,2H2,1H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;ethyl 3,4,5-trihydroxybenzoate?
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate has a molecular weight of 272.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;ethyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 141464101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).