(2,6-dihydroxyphenyl) butanoate

C10H12O4 — CID 91363565

IUPAC(2,6-dihydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C10H12O4/c1-2-4-9(13)14-10-7(11)5-3-6-8(10)12/h3,5-6,11-12H,2,4H2,1H3
InChIKeyORRANIYVCCAVKC-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.80
Rot. Bonds3

About (2,6-dihydroxyphenyl) butanoate

(2,6-dihydroxyphenyl) butanoate (PubChem CID 91363565) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl) butanoate.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl) butanoate
PubChem CID91363565
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2,6-dihydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C10H12O4/c1-2-4-9(13)14-10-7(11)5-3-6-8(10)12/h3,5-6,11-12H,2,4H2,1H3
InChIKeyORRANIYVCCAVKC-UHFFFAOYSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(2,6-dihydroxyphenyl) acetate
CID 19910305
(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
CID 57311028
(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl) butanoate?
The IUPAC name of (2,6-dihydroxyphenyl) butanoate (CID 91363565) is (2,6-dihydroxyphenyl) butanoate.
What is the SMILES notation for (2,6-dihydroxyphenyl) butanoate?
The canonical SMILES for (2,6-dihydroxyphenyl) butanoate is CCCC(=O)Oc1c(O)cccc1O.
What is the InChIKey of (2,6-dihydroxyphenyl) butanoate?
The InChIKey is ORRANIYVCCAVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-4-9(13)14-10-7(11)5-3-6-8(10)12/h3,5-6,11-12H,2,4H2,1H3.
What are the key properties of (2,6-dihydroxyphenyl) butanoate?
(2,6-dihydroxyphenyl) butanoate has a molecular weight of 196.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl) butanoate is sourced from PubChem (CID 91363565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).