butyl 3-methoxybenzoate

C12H16O3 — CID 3259613

IUPACbutyl 3-methoxybenzoate
SMILESCCCCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBQGRZDUSDFGMHU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.65
Rot. Bonds5

About butyl 3-methoxybenzoate

butyl 3-methoxybenzoate (PubChem CID 3259613) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is butyl 3-methoxybenzoate.

Molecular Properties

Compound Namebutyl 3-methoxybenzoate
PubChem CID3259613
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebutyl 3-methoxybenzoate
SMILESCCCCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBQGRZDUSDFGMHU-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 3-methoxybenzoate?
The IUPAC name of butyl 3-methoxybenzoate (CID 3259613) is butyl 3-methoxybenzoate.
What is the SMILES notation for butyl 3-methoxybenzoate?
The canonical SMILES for butyl 3-methoxybenzoate is CCCCOC(=O)c1cccc(OC)c1.
What is the InChIKey of butyl 3-methoxybenzoate?
The InChIKey is BQGRZDUSDFGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of butyl 3-methoxybenzoate?
butyl 3-methoxybenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methoxybenzoate is sourced from PubChem (CID 3259613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).