(2,3-dihydroxyphenyl) octanoate

C14H20O4 — CID 174963851

IUPAC(2,3-dihydroxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(O)c1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-10-13(16)18-12-9-7-8-11(15)14(12)17/h7-9,15,17H,2-6,10H2,1H3
InChIKeyUOTYFWGMYMFGGU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.36
Rot. Bonds7

About (2,3-dihydroxyphenyl) octanoate

(2,3-dihydroxyphenyl) octanoate (PubChem CID 174963851) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl) octanoate.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl) octanoate
PubChem CID174963851
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2,3-dihydroxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(O)c1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-10-13(16)18-12-9-7-8-11(15)14(12)17/h7-9,15,17H,2-6,10H2,1H3
InChIKeyUOTYFWGMYMFGGU-UHFFFAOYSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl) octanoate?
The IUPAC name of (2,3-dihydroxyphenyl) octanoate (CID 174963851) is (2,3-dihydroxyphenyl) octanoate.
What is the SMILES notation for (2,3-dihydroxyphenyl) octanoate?
The canonical SMILES for (2,3-dihydroxyphenyl) octanoate is CCCCCCCC(=O)Oc1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenyl) octanoate?
The InChIKey is UOTYFWGMYMFGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-6-10-13(16)18-12-9-7-8-11(15)14(12)17/h7-9,15,17H,2-6,10H2,1H3.
What are the key properties of (2,3-dihydroxyphenyl) octanoate?
(2,3-dihydroxyphenyl) octanoate has a molecular weight of 252.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl) octanoate is sourced from PubChem (CID 174963851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).