(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate

C30H44O3 — CID 57086678

IUPAC(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
SMILESCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(C(CCC)CCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-5-8-10-11-12-23-32-24(4)25-15-17-28(18-16-25)30(31)33-29-21-19-27(20-22-29)26(13-7-3)14-9-6-2/h15-22,24,26H,5-14,23H2,1-4H3
InChIKeyXKUPTMUWPUAMJQ-UHFFFAOYSA-N
MW452.68 g/mol
LogP9.03
Rot. Bonds16

About (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate

(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate (PubChem CID 57086678) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate.

Molecular Properties

Compound Name(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
PubChem CID57086678
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
SMILESCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(C(CCC)CCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-5-8-10-11-12-23-32-24(4)25-15-17-28(18-16-25)30(31)33-29-21-19-27(20-22-29)26(13-7-3)14-9-6-2/h15-22,24,26H,5-14,23H2,1-4H3
InChIKeyXKUPTMUWPUAMJQ-UHFFFAOYSA-N
XLogP9.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 59.03
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-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
[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

Frequently Asked Questions

What is the IUPAC name of (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate?
The IUPAC name of (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate (CID 57086678) is (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate.
What is the SMILES notation for (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate?
The canonical SMILES for (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate is CCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(C(CCC)CCCC)cc2)cc1.
What is the InChIKey of (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate?
The InChIKey is XKUPTMUWPUAMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-5-8-10-11-12-23-32-24(4)25-15-17-28(18-16-25)30(31)33-29-21-19-27(20-22-29)26(13-7-3)14-9-6-2/h15-22,24,26H,5-14,23H2,1-4H3.
What are the key properties of (4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate?
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate has a molecular weight of 452.68 g/mol, XLogP of 9.03, 16 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-(1-heptoxyethyl)benzoate is sourced from PubChem (CID 57086678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).