1-(1-phenyloctadecoxy)octadecylbenzene

C48H82O — CID 175415236

IUPAC1-(1-phenyloctadecoxy)octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-43-47(45-39-33-31-34-40-45)49-48(46-41-35-32-36-42-46)44-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-42,47-48H,3-30,37-38,43-44H2,1-2H3
InChIKeyADKNZGLPLLDDMJ-UHFFFAOYSA-N
MW675.18 g/mol
LogP17.01
Rot. Bonds36

About 1-(1-phenyloctadecoxy)octadecylbenzene

1-(1-phenyloctadecoxy)octadecylbenzene (PubChem CID 175415236) has the molecular formula C48H82O and a molecular weight of 675.18 g/mol. Its IUPAC name is 1-(1-phenyloctadecoxy)octadecylbenzene.

Molecular Properties

Compound Name1-(1-phenyloctadecoxy)octadecylbenzene
PubChem CID175415236
Molecular FormulaC48H82O
Molecular Weight675.18 g/mol
Exact Mass674.64
IUPAC Name1-(1-phenyloctadecoxy)octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-43-47(45-39-33-31-34-40-45)49-48(46-41-35-32-36-42-46)44-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-42,47-48H,3-30,37-38,43-44H2,1-2H3
InChIKeyADKNZGLPLLDDMJ-UHFFFAOYSA-N
XLogP17.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.18
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethoxydecylbenzene
CID 71423896
1-dodecoxyhexylbenzene
CID 174774790
1-phenyldodecyl formate
CID 91598065
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylnonyl formate
CID 174585088
1-phenylheptyl formate
CID 174746901
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
tris(1-phenylhexyl) phosphate
CID 69250581
1-decan-2-yloxyethylbenzene
CID 102455455
(1R)-1-phenyloctan-1-ol
CID 12794259
triethyl-(5-phenyl-5-undecan-2-yloxypentoxy)silane
CID 102278322

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyloctadecoxy)octadecylbenzene?
The IUPAC name of 1-(1-phenyloctadecoxy)octadecylbenzene (CID 175415236) is 1-(1-phenyloctadecoxy)octadecylbenzene.
What is the SMILES notation for 1-(1-phenyloctadecoxy)octadecylbenzene?
The canonical SMILES for 1-(1-phenyloctadecoxy)octadecylbenzene is CCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-phenyloctadecoxy)octadecylbenzene?
The InChIKey is ADKNZGLPLLDDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-43-47(45-39-33-31-34-40-45)49-48(46-41-35-32-36-42-46)44-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-42,47-48H,3-30,37-38,43-44H2,1-2H3.
What are the key properties of 1-(1-phenyloctadecoxy)octadecylbenzene?
1-(1-phenyloctadecoxy)octadecylbenzene has a molecular weight of 675.18 g/mol, XLogP of 17.01, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyloctadecoxy)octadecylbenzene is sourced from PubChem (CID 175415236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).