6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate

C24H32O4 — CID 22983350

IUPAC6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H32O4/c1-4-19(2)24(25)28-18-8-6-5-7-17-27-23-15-11-21(12-16-23)20-9-13-22(26-3)14-10-20/h9-16,19H,4-8,17-18H2,1-3H3
InChIKeyXLHLIHYIIAOCDU-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.89
Rot. Bonds12

About 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate

6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate (PubChem CID 22983350) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
PubChem CID22983350
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H32O4/c1-4-19(2)24(25)28-18-8-6-5-7-17-27-23-15-11-21(12-16-23)20-9-13-22(26-3)14-10-20/h9-16,19H,4-8,17-18H2,1-3H3
InChIKeyXLHLIHYIIAOCDU-UHFFFAOYSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.89
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

[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
CID 59887041
[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
CID 155607341
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
CID 162356886
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate?
The IUPAC name of 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate (CID 22983350) is 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate?
The canonical SMILES for 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate?
The InChIKey is XLHLIHYIIAOCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-4-19(2)24(25)28-18-8-6-5-7-17-27-23-15-11-21(12-16-23)20-9-13-22(26-3)14-10-20/h9-16,19H,4-8,17-18H2,1-3H3.
What are the key properties of 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate?
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate has a molecular weight of 384.52 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate is sourced from PubChem (CID 22983350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).