(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate

C45H66O3 — CID 57025059

IUPAC(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C45H66O3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-36-47-37(4)38-24-26-40(27-25-38)41-28-30-43(31-29-41)45(46)48-44-34-32-42(33-35-44)39(22-7-3)23-9-6-2/h24-35,37,39H,5-23,36H2,1-4H3
InChIKeyRVWVSVPYZJZWFM-UHFFFAOYSA-N
MW655.02 g/mol
LogP14.21
Rot. Bonds26

About (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate

(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate (PubChem CID 57025059) has the molecular formula C45H66O3 and a molecular weight of 655.02 g/mol. Its IUPAC name is (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
PubChem CID57025059
Molecular FormulaC45H66O3
Molecular Weight655.02 g/mol
Exact Mass654.50
IUPAC Name(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C45H66O3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-36-47-37(4)38-24-26-40(27-25-38)41-28-30-43(31-29-41)45(46)48-44-34-32-42(33-35-44)39(22-7-3)23-9-6-2/h24-35,37,39H,5-23,36H2,1-4H3
InChIKeyRVWVSVPYZJZWFM-UHFFFAOYSA-N
XLogP14.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
[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-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
CID 57239550
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973

Frequently Asked Questions

What is the IUPAC name of (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The IUPAC name of (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate (CID 57025059) is (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCC)cc3)cc2)cc1.
What is the InChIKey of (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
The InChIKey is RVWVSVPYZJZWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-36-47-37(4)38-24-26-40(27-25-38)41-28-30-43(31-29-41)45(46)48-44-34-32-42(33-35-44)39(22-7-3)23-9-6-2/h24-35,37,39H,5-23,36H2,1-4H3.
What are the key properties of (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate?
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate has a molecular weight of 655.02 g/mol, XLogP of 14.21, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate is sourced from PubChem (CID 57025059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).