[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate

C30H44O5 — CID 70415938

IUPAC[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCC)cc2)cc1
InChIInChI=1S/C30H44O5/c1-4-6-7-8-9-10-11-12-13-23-33-27-16-14-26(15-17-27)30(31)35-29-20-18-28(19-21-29)34-24-22-25(3)32-5-2/h14-21,25H,4-13,22-24H2,1-3H3
InChIKeyDIMIFBVRKUWDLX-UHFFFAOYSA-N
MW484.68 g/mol
LogP8.01
Rot. Bonds19

About [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate

[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate (PubChem CID 70415938) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate
PubChem CID70415938
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCC)cc2)cc1
InChIInChI=1S/C30H44O5/c1-4-6-7-8-9-10-11-12-13-23-33-27-16-14-26(15-17-27)30(31)35-29-20-18-28(19-21-29)34-24-22-25(3)32-5-2/h14-21,25H,4-13,22-24H2,1-3H3
InChIKeyDIMIFBVRKUWDLX-UHFFFAOYSA-N
XLogP8.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate?
The IUPAC name of [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate (CID 70415938) is [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate.
What is the SMILES notation for [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate?
The canonical SMILES for [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCC)cc2)cc1.
What is the InChIKey of [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate?
The InChIKey is DIMIFBVRKUWDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-4-6-7-8-9-10-11-12-13-23-33-27-16-14-26(15-17-27)30(31)35-29-20-18-28(19-21-29)34-24-22-25(3)32-5-2/h14-21,25H,4-13,22-24H2,1-3H3.
What are the key properties of [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate?
[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate has a molecular weight of 484.68 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate is sourced from PubChem (CID 70415938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).