6-methoxyhexyl 3-methoxy-4-pentoxybenzoate

C20H32O5 — CID 90138665

IUPAC6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC
InChIInChI=1S/C20H32O5/c1-4-5-8-14-24-18-12-11-17(16-19(18)23-3)20(21)25-15-10-7-6-9-13-22-2/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyXPOFSMGRNJYHGW-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.63
Rot. Bonds14

About 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate

6-methoxyhexyl 3-methoxy-4-pentoxybenzoate (PubChem CID 90138665) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate.

Molecular Properties

Compound Name6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
PubChem CID90138665
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC
InChIInChI=1S/C20H32O5/c1-4-5-8-14-24-18-12-11-17(16-19(18)23-3)20(21)25-15-10-7-6-9-13-22-2/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyXPOFSMGRNJYHGW-UHFFFAOYSA-N
XLogP4.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate?
The IUPAC name of 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate (CID 90138665) is 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate.
What is the SMILES notation for 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate?
The canonical SMILES for 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC.
What is the InChIKey of 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate?
The InChIKey is XPOFSMGRNJYHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-5-8-14-24-18-12-11-17(16-19(18)23-3)20(21)25-15-10-7-6-9-13-22-2/h11-12,16H,4-10,13-15H2,1-3H3.
What are the key properties of 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate?
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate has a molecular weight of 352.47 g/mol, XLogP of 4.63, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl 3-methoxy-4-pentoxybenzoate is sourced from PubChem (CID 90138665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).