(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate

C47H78O4 — CID 57073973

IUPAC(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(CCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C47H78O4/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-40-49-41(4)42-32-34-43(35-33-42)47(48)51-46-38-36-45(37-39-46)50-44(30-7-3)31-28-26-13-11-9-6-2/h32-39,41,44H,5-31,40H2,1-4H3
InChIKeyRDYUYSZDTUGHMW-UHFFFAOYSA-N
MW707.14 g/mol
LogP15.32
Rot. Bonds34

About (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate

(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate (PubChem CID 57073973) has the molecular formula C47H78O4 and a molecular weight of 707.14 g/mol. Its IUPAC name is (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate.

Molecular Properties

Compound Name(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
PubChem CID57073973
Molecular FormulaC47H78O4
Molecular Weight707.14 g/mol
Exact Mass706.59
IUPAC Name(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(CCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C47H78O4/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-40-49-41(4)42-32-34-43(35-33-42)47(48)51-46-38-36-45(37-39-46)50-44(30-7-3)31-28-26-13-11-9-6-2/h32-39,41,44H,5-31,40H2,1-4H3
InChIKeyRDYUYSZDTUGHMW-UHFFFAOYSA-N
XLogP15.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 515.32
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-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
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
[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

Frequently Asked Questions

What is the IUPAC name of (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate?
The IUPAC name of (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate (CID 57073973) is (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate.
What is the SMILES notation for (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate?
The canonical SMILES for (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate is CCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(CCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate?
The InChIKey is RDYUYSZDTUGHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O4/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-40-49-41(4)42-32-34-43(35-33-42)47(48)51-46-38-36-45(37-39-46)50-44(30-7-3)31-28-26-13-11-9-6-2/h32-39,41,44H,5-31,40H2,1-4H3.
What are the key properties of (4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate?
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate has a molecular weight of 707.14 g/mol, XLogP of 15.32, 34 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-(1-icosoxyethyl)benzoate is sourced from PubChem (CID 57073973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).