3-ethylpentan-3-yl 2,5-dihydroxybenzoate

C14H20O4 — CID 139603219

IUPAC3-ethylpentan-3-yl 2,5-dihydroxybenzoate
SMILESCCC(CC)(CC)OC(=O)c1cc(O)ccc1O
InChIInChI=1S/C14H20O4/c1-4-14(5-2,6-3)18-13(17)11-9-10(15)7-8-12(11)16/h7-9,15-16H,4-6H2,1-3H3
InChIKeyJZJDZMJDKIJEBW-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.22
Rot. Bonds5

About 3-ethylpentan-3-yl 2,5-dihydroxybenzoate

3-ethylpentan-3-yl 2,5-dihydroxybenzoate (PubChem CID 139603219) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2,5-dihydroxybenzoate
PubChem CID139603219
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-ethylpentan-3-yl 2,5-dihydroxybenzoate
SMILESCCC(CC)(CC)OC(=O)c1cc(O)ccc1O
InChIInChI=1S/C14H20O4/c1-4-14(5-2,6-3)18-13(17)11-9-10(15)7-8-12(11)16/h7-9,15-16H,4-6H2,1-3H3
InChIKeyJZJDZMJDKIJEBW-UHFFFAOYSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2,5-dihydroxybenzoate?
The IUPAC name of 3-ethylpentan-3-yl 2,5-dihydroxybenzoate (CID 139603219) is 3-ethylpentan-3-yl 2,5-dihydroxybenzoate.
What is the SMILES notation for 3-ethylpentan-3-yl 2,5-dihydroxybenzoate?
The canonical SMILES for 3-ethylpentan-3-yl 2,5-dihydroxybenzoate is CCC(CC)(CC)OC(=O)c1cc(O)ccc1O.
What is the InChIKey of 3-ethylpentan-3-yl 2,5-dihydroxybenzoate?
The InChIKey is JZJDZMJDKIJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-14(5-2,6-3)18-13(17)11-9-10(15)7-8-12(11)16/h7-9,15-16H,4-6H2,1-3H3.
What are the key properties of 3-ethylpentan-3-yl 2,5-dihydroxybenzoate?
3-ethylpentan-3-yl 2,5-dihydroxybenzoate has a molecular weight of 252.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 2,5-dihydroxybenzoate is sourced from PubChem (CID 139603219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).