[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene

C52H90O — CID 175936461

IUPAC[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
SMILESCCCCCCCCCC(CCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCC)(CCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C52H90O/c1-5-9-13-17-21-25-35-43-51(47-49-39-31-29-32-40-49,44-36-26-22-18-14-10-6-2)53-52(48-50-41-33-30-34-42-50,45-37-27-23-19-15-11-7-3)46-38-28-24-20-16-12-8-4/h29-34,39-42H,5-28,35-38,43-48H2,1-4H3
InChIKeyADXRRJBEMJUREJ-UHFFFAOYSA-N
MW731.29 g/mol
LogP17.53
Rot. Bonds38

About [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene

[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene (PubChem CID 175936461) has the molecular formula C52H90O and a molecular weight of 731.29 g/mol. Its IUPAC name is [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene.

Molecular Properties

Compound Name[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
PubChem CID175936461
Molecular FormulaC52H90O
Molecular Weight731.29 g/mol
Exact Mass730.70
IUPAC Name[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
SMILESCCCCCCCCCC(CCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCC)(CCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C52H90O/c1-5-9-13-17-21-25-35-43-51(47-49-39-31-29-32-40-49,44-36-26-22-18-14-10-6-2)53-52(48-50-41-33-30-34-42-50,45-37-27-23-19-15-11-7-3)46-38-28-24-20-16-12-8-4/h29-34,39-42H,5-28,35-38,43-48H2,1-4H3
InChIKeyADXRRJBEMJUREJ-UHFFFAOYSA-N
XLogP17.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.29
LogP ≤ 517.53
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

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CID 141409115
2,2-dibenzyltetradecanoic acid
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4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
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CID 21201320
2,2-bis(phenylselanyl)dodecylbenzene
CID 134930087
2-benzyl-1-methoxy-N-trimethylsilylundecan-2-amine
CID 68774959
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1,2-diphenylheptan-2-ol
CID 139785734

Frequently Asked Questions

What is the IUPAC name of [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene?
The IUPAC name of [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene (CID 175936461) is [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene.
What is the SMILES notation for [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene?
The canonical SMILES for [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene is CCCCCCCCCC(CCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCC)(CCCCCCCCC)Cc1ccccc1.
What is the InChIKey of [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene?
The InChIKey is ADXRRJBEMJUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90O/c1-5-9-13-17-21-25-35-43-51(47-49-39-31-29-32-40-49,44-36-26-22-18-14-10-6-2)53-52(48-50-41-33-30-34-42-50,45-37-27-23-19-15-11-7-3)46-38-28-24-20-16-12-8-4/h29-34,39-42H,5-28,35-38,43-48H2,1-4H3.
What are the key properties of [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene?
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene has a molecular weight of 731.29 g/mol, XLogP of 17.53, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene is sourced from PubChem (CID 175936461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).