6-methoxyhexyl 4-hexoxy-3-methoxybenzoate

C21H34O5 — CID 121336036

IUPAC6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC
InChIInChI=1S/C21H34O5/c1-4-5-6-10-15-25-19-13-12-18(17-20(19)24-3)21(22)26-16-11-8-7-9-14-23-2/h12-13,17H,4-11,14-16H2,1-3H3
InChIKeyUDIAKOJSCDDUNX-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.02
Rot. Bonds15

About 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate

6-methoxyhexyl 4-hexoxy-3-methoxybenzoate (PubChem CID 121336036) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate.

Molecular Properties

Compound Name6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
PubChem CID121336036
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC
InChIInChI=1S/C21H34O5/c1-4-5-6-10-15-25-19-13-12-18(17-20(19)24-3)21(22)26-16-11-8-7-9-14-23-2/h12-13,17H,4-11,14-16H2,1-3H3
InChIKeyUDIAKOJSCDDUNX-UHFFFAOYSA-N
XLogP5.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.02
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 3-methoxy-4-pentoxybenzoate
CID 90138665
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 4-hexoxy-3-methoxybenzoate?
The IUPAC name of 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate (CID 121336036) is 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate.
What is the SMILES notation for 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate?
The canonical SMILES for 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate is CCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1OC.
What is the InChIKey of 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate?
The InChIKey is UDIAKOJSCDDUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-4-5-6-10-15-25-19-13-12-18(17-20(19)24-3)21(22)26-16-11-8-7-9-14-23-2/h12-13,17H,4-11,14-16H2,1-3H3.
What are the key properties of 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate?
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate has a molecular weight of 366.50 g/mol, XLogP of 5.02, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl 4-hexoxy-3-methoxybenzoate is sourced from PubChem (CID 121336036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).