[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate

C29H40O5 — CID 5126571

IUPAC[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H40O5/c1-3-5-7-9-10-12-22-33-27-19-15-25(16-20-27)29(31)34-23-28(30)24-13-17-26(18-14-24)32-21-11-8-6-4-2/h13-20H,3-12,21-23H2,1-2H3
InChIKeyYEMMUIYSEKNHKL-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.42
Rot. Bonds18

About [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate

[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate (PubChem CID 5126571) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
PubChem CID5126571
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H40O5/c1-3-5-7-9-10-12-22-33-27-19-15-25(16-20-27)29(31)34-23-28(30)24-13-17-26(18-14-24)32-21-11-8-6-4-2/h13-20H,3-12,21-23H2,1-2H3
InChIKeyYEMMUIYSEKNHKL-UHFFFAOYSA-N
XLogP7.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.42
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

[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3104665
[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
CID 8863260
2-methoxyethyl 4-decoxybenzoate
CID 54021370
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
7-bromoheptyl 4-decoxybenzoate
CID 176548793
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate?
The IUPAC name of [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate (CID 5126571) is [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate.
What is the SMILES notation for [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate?
The canonical SMILES for [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate?
The InChIKey is YEMMUIYSEKNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-3-5-7-9-10-12-22-33-27-19-15-25(16-20-27)29(31)34-23-28(30)24-13-17-26(18-14-24)32-21-11-8-6-4-2/h13-20H,3-12,21-23H2,1-2H3.
What are the key properties of [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate?
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate has a molecular weight of 468.63 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate is sourced from PubChem (CID 5126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).