[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate

C21H24O6 — CID 20730702

IUPAC[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
SMILESCOCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24O6/c1-24-15-5-3-4-6-20(22)26-18-11-13-19(14-12-18)27-21(23)16-7-9-17(25-2)10-8-16/h7-14H,3-6,15H2,1-2H3
InChIKeySOHPCYJEXODGEC-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.03
Rot. Bonds10

About [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate

[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate (PubChem CID 20730702) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
PubChem CID20730702
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
SMILESCOCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24O6/c1-24-15-5-3-4-6-20(22)26-18-11-13-19(14-12-18)27-21(23)16-7-9-17(25-2)10-8-16/h7-14H,3-6,15H2,1-2H3
InChIKeySOHPCYJEXODGEC-UHFFFAOYSA-N
XLogP4.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
CID 87256289
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
(4-methoxyphenyl) 4-[6-[dimethoxy(methyl)silyl]hexoxy]benzoate
CID 101407909
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231

Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate?
The IUPAC name of [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate (CID 20730702) is [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate is COCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate?
The InChIKey is SOHPCYJEXODGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-24-15-5-3-4-6-20(22)26-18-11-13-19(14-12-18)27-21(23)16-7-9-17(25-2)10-8-16/h7-14H,3-6,15H2,1-2H3.
What are the key properties of [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate?
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate has a molecular weight of 372.42 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 20730702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).