(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate

C39H62O4 — CID 54548892

IUPAC(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
SMILESCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccccc2OC(CCC)CCCCCCCC)cc1
InChIInChI=1S/C39H62O4/c1-5-8-10-12-14-15-16-17-19-23-32-41-33(4)34-28-30-35(31-29-34)39(40)43-38-27-22-21-26-37(38)42-36(24-7-3)25-20-18-13-11-9-6-2/h21-22,26-31,33,36H,5-20,23-25,32H2,1-4H3
InChIKeyZINCMXZPFWSNNC-UHFFFAOYSA-N
MW594.92 g/mol
LogP12.20
Rot. Bonds26

About (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate

(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate (PubChem CID 54548892) has the molecular formula C39H62O4 and a molecular weight of 594.92 g/mol. Its IUPAC name is (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate.

Molecular Properties

Compound Name(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
PubChem CID54548892
Molecular FormulaC39H62O4
Molecular Weight594.92 g/mol
Exact Mass594.46
IUPAC Name(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
SMILESCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccccc2OC(CCC)CCCCCCCC)cc1
InChIInChI=1S/C39H62O4/c1-5-8-10-12-14-15-16-17-19-23-32-41-33(4)34-28-30-35(31-29-34)39(40)43-38-27-22-21-26-37(38)42-36(24-7-3)25-20-18-13-11-9-6-2/h21-22,26-31,33,36H,5-20,23-25,32H2,1-4H3
InChIKeyZINCMXZPFWSNNC-UHFFFAOYSA-N
XLogP12.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 512.20
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

(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 23165806
(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
CID 139681052
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
CID 57155670
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
CID 70395967
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782

Frequently Asked Questions

What is the IUPAC name of (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The IUPAC name of (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate (CID 54548892) is (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate.
What is the SMILES notation for (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The canonical SMILES for (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate is CCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccccc2OC(CCC)CCCCCCCC)cc1.
What is the InChIKey of (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The InChIKey is ZINCMXZPFWSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O4/c1-5-8-10-12-14-15-16-17-19-23-32-41-33(4)34-28-30-35(31-29-34)39(40)43-38-27-22-21-26-37(38)42-36(24-7-3)25-20-18-13-11-9-6-2/h21-22,26-31,33,36H,5-20,23-25,32H2,1-4H3.
What are the key properties of (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate has a molecular weight of 594.92 g/mol, XLogP of 12.20, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate is sourced from PubChem (CID 54548892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).