(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate

C30H44O4 — CID 67807644

IUPAC(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOCCCCC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-3-5-7-8-9-10-11-13-24-33-28-18-20-29(21-19-28)34-30(31)27-16-14-26(15-17-27)22-25-32-23-12-6-4-2/h14-21H,3-13,22-25H2,1-2H3
InChIKeyWPJBFGRLPRSHGL-UHFFFAOYSA-N
MW468.68 g/mol
LogP8.17
Rot. Bonds19

About (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate

(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate (PubChem CID 67807644) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate.

Molecular Properties

Compound Name(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
PubChem CID67807644
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOCCCCC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-3-5-7-8-9-10-11-13-24-33-28-18-20-29(21-19-28)34-30(31)27-16-14-26(15-17-27)22-25-32-23-12-6-4-2/h14-21H,3-13,22-25H2,1-2H3
InChIKeyWPJBFGRLPRSHGL-UHFFFAOYSA-N
XLogP8.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(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-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate?
The IUPAC name of (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate (CID 67807644) is (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate.
What is the SMILES notation for (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate?
The canonical SMILES for (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOCCCCC)cc2)cc1.
What is the InChIKey of (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate?
The InChIKey is WPJBFGRLPRSHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-3-5-7-8-9-10-11-13-24-33-28-18-20-29(21-19-28)34-30(31)27-16-14-26(15-17-27)22-25-32-23-12-6-4-2/h14-21H,3-13,22-25H2,1-2H3.
What are the key properties of (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate?
(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate has a molecular weight of 468.68 g/mol, XLogP of 8.17, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate is sourced from PubChem (CID 67807644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).