propyl 3-methoxy-4-pentoxybenzoate

C16H24O4 — CID 82186336

IUPACpropyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCC)cc1OC
InChIInChI=1S/C16H24O4/c1-4-6-7-11-19-14-9-8-13(12-15(14)18-3)16(17)20-10-5-2/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyMIOCGOCFXNGZJQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.83
Rot. Bonds9

About propyl 3-methoxy-4-pentoxybenzoate

propyl 3-methoxy-4-pentoxybenzoate (PubChem CID 82186336) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is propyl 3-methoxy-4-pentoxybenzoate.

Molecular Properties

Compound Namepropyl 3-methoxy-4-pentoxybenzoate
PubChem CID82186336
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namepropyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCC)cc1OC
InChIInChI=1S/C16H24O4/c1-4-6-7-11-19-14-9-8-13(12-15(14)18-3)16(17)20-10-5-2/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyMIOCGOCFXNGZJQ-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
4-methoxy-3-pentoxybenzamide
CID 82041442
4-butoxy-3-methoxybenzamide
CID 47102628

Frequently Asked Questions

What is the IUPAC name of propyl 3-methoxy-4-pentoxybenzoate?
The IUPAC name of propyl 3-methoxy-4-pentoxybenzoate (CID 82186336) is propyl 3-methoxy-4-pentoxybenzoate.
What is the SMILES notation for propyl 3-methoxy-4-pentoxybenzoate?
The canonical SMILES for propyl 3-methoxy-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCCC)cc1OC.
What is the InChIKey of propyl 3-methoxy-4-pentoxybenzoate?
The InChIKey is MIOCGOCFXNGZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-11-19-14-9-8-13(12-15(14)18-3)16(17)20-10-5-2/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of propyl 3-methoxy-4-pentoxybenzoate?
propyl 3-methoxy-4-pentoxybenzoate has a molecular weight of 280.36 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methoxy-4-pentoxybenzoate is sourced from PubChem (CID 82186336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).