(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate

C39H54O4 — CID 57320669

IUPAC(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
SMILESCCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(C)OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H54O4/c1-5-8-10-12-13-14-17-36(16-7-3)42-37-26-28-38(29-27-37)43-39(40)35-24-22-34(23-25-35)33-20-18-32(19-21-33)31(4)41-30-15-11-9-6-2/h18-29,31,36H,5-17,30H2,1-4H3
InChIKeyBKZARPVSVZWWIH-UHFFFAOYSA-N
MW586.86 g/mol
LogP11.53
Rot. Bonds21

About (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate

(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate (PubChem CID 57320669) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
PubChem CID57320669
Molecular FormulaC39H54O4
Molecular Weight586.86 g/mol
Exact Mass586.40
IUPAC Name(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
SMILESCCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(C)OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H54O4/c1-5-8-10-12-13-14-17-36(16-7-3)42-37-26-28-38(29-27-37)43-39(40)35-24-22-34(23-25-35)33-20-18-32(19-21-33)31(4)41-30-15-11-9-6-2/h18-29,31,36H,5-17,30H2,1-4H3
InChIKeyBKZARPVSVZWWIH-UHFFFAOYSA-N
XLogP11.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 511.53
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-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
CID 57155670
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892

Frequently Asked Questions

What is the IUPAC name of (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate?
The IUPAC name of (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate (CID 57320669) is (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate is CCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(C)OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate?
The InChIKey is BKZARPVSVZWWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O4/c1-5-8-10-12-13-14-17-36(16-7-3)42-37-26-28-38(29-27-37)43-39(40)35-24-22-34(23-25-35)33-20-18-32(19-21-33)31(4)41-30-15-11-9-6-2/h18-29,31,36H,5-17,30H2,1-4H3.
What are the key properties of (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate?
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate has a molecular weight of 586.86 g/mol, XLogP of 11.53, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate is sourced from PubChem (CID 57320669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).