[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol

C61H102O5 — CID 164850261

IUPAC[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCOCCCCc1cc(COc2ccc3cc(CO)ccc3c2)cc(OCCCOCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C61H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-43-63-45-36-33-38-55-48-57(54-66-60-42-41-58-49-56(53-62)39-40-59(58)52-60)51-61(50-55)65-47-37-46-64-44-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,48-52,62H,3-38,43-47,53-54H2,1-2H3
InChIKeyRKKJVJSNNNNWRN-UHFFFAOYSA-N
MW915.48 g/mol
LogP18.56
Rot. Bonds48

About [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol

[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol (PubChem CID 164850261) has the molecular formula C61H102O5 and a molecular weight of 915.48 g/mol. Its IUPAC name is [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol
PubChem CID164850261
Molecular FormulaC61H102O5
Molecular Weight915.48 g/mol
Exact Mass914.77
IUPAC Name[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCOCCCCc1cc(COc2ccc3cc(CO)ccc3c2)cc(OCCCOCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C61H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-43-63-45-36-33-38-55-48-57(54-66-60-42-41-58-49-56(53-62)39-40-59(58)52-60)51-61(50-55)65-47-37-46-64-44-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,48-52,62H,3-38,43-47,53-54H2,1-2H3
InChIKeyRKKJVJSNNNNWRN-UHFFFAOYSA-N
XLogP18.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.48
LogP ≤ 518.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol?
The IUPAC name of [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol (CID 164850261) is [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol.
What is the SMILES notation for [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol?
The canonical SMILES for [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol is CCCCCCCCCCCCCCCCCCOCCCCc1cc(COc2ccc3cc(CO)ccc3c2)cc(OCCCOCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol?
The InChIKey is RKKJVJSNNNNWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-43-63-45-36-33-38-55-48-57(54-66-60-42-41-58-49-56(53-62)39-40-59(58)52-60)51-61(50-55)65-47-37-46-64-44-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,48-52,62H,3-38,43-47,53-54H2,1-2H3.
What are the key properties of [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol?
[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol has a molecular weight of 915.48 g/mol, XLogP of 18.56, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol is sourced from PubChem (CID 164850261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).