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

C32H48O4 — CID 57204194

IUPAC(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
SMILESCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(C)CCC)cc2)cc1
InChIInChI=1S/C32H48O4/c1-5-7-8-9-10-11-12-13-14-15-25-34-27(4)28-17-19-29(20-18-28)32(33)36-31-23-21-30(22-24-31)35-26(3)16-6-2/h17-24,26-27H,5-16,25H2,1-4H3
InChIKeyOTEMQSVEXPRDTB-UHFFFAOYSA-N
MW496.73 g/mol
LogP9.47
Rot. Bonds19

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

(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate (PubChem CID 57204194) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate.

Molecular Properties

Compound Name(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
PubChem CID57204194
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
SMILESCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(C)CCC)cc2)cc1
InChIInChI=1S/C32H48O4/c1-5-7-8-9-10-11-12-13-14-15-25-34-27(4)28-17-19-29(20-18-28)32(33)36-31-23-21-30(22-24-31)35-26(3)16-6-2/h17-24,26-27H,5-16,25H2,1-4H3
InChIKeyOTEMQSVEXPRDTB-UHFFFAOYSA-N
XLogP9.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 59.47
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-(1-icosoxyethyl)benzoate
CID 57073973
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(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
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388

Frequently Asked Questions

What is the IUPAC name of (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The IUPAC name of (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate (CID 57204194) is (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate.
What is the SMILES notation for (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The canonical SMILES for (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate is CCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(OC(C)CCC)cc2)cc1.
What is the InChIKey of (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
The InChIKey is OTEMQSVEXPRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-5-7-8-9-10-11-12-13-14-15-25-34-27(4)28-17-19-29(20-18-28)32(33)36-31-23-21-30(22-24-31)35-26(3)16-6-2/h17-24,26-27H,5-16,25H2,1-4H3.
What are the key properties of (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate?
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate has a molecular weight of 496.73 g/mol, XLogP of 9.47, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate is sourced from PubChem (CID 57204194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).