methyl 4-butoxy-3-chloro-5-hydroxybenzoate

C12H15ClO4 — CID 67977898

IUPACmethyl 4-butoxy-3-chloro-5-hydroxybenzoate
SMILESCCCCOc1c(O)cc(C(=O)OC)cc1Cl
InChIInChI=1S/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7,14H,3-5H2,1-2H3
InChIKeyPEEJZEAAZCCKIC-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-butoxy-3-chloro-5-hydroxybenzoate

methyl 4-butoxy-3-chloro-5-hydroxybenzoate (PubChem CID 67977898) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is methyl 4-butoxy-3-chloro-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-butoxy-3-chloro-5-hydroxybenzoate
PubChem CID67977898
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Namemethyl 4-butoxy-3-chloro-5-hydroxybenzoate
SMILESCCCCOc1c(O)cc(C(=O)OC)cc1Cl
InChIInChI=1S/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7,14H,3-5H2,1-2H3
InChIKeyPEEJZEAAZCCKIC-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-3-chloro-5-hydroxybenzoate?
The IUPAC name of methyl 4-butoxy-3-chloro-5-hydroxybenzoate (CID 67977898) is methyl 4-butoxy-3-chloro-5-hydroxybenzoate.
What is the SMILES notation for methyl 4-butoxy-3-chloro-5-hydroxybenzoate?
The canonical SMILES for methyl 4-butoxy-3-chloro-5-hydroxybenzoate is CCCCOc1c(O)cc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 4-butoxy-3-chloro-5-hydroxybenzoate?
The InChIKey is PEEJZEAAZCCKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7,14H,3-5H2,1-2H3.
What are the key properties of methyl 4-butoxy-3-chloro-5-hydroxybenzoate?
methyl 4-butoxy-3-chloro-5-hydroxybenzoate has a molecular weight of 258.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-3-chloro-5-hydroxybenzoate is sourced from PubChem (CID 67977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).