1-[(2S)-2-octadecoxypentoxy]octadecane

C41H84O2 — CID 173435478

IUPAC1-[(2S)-2-octadecoxypentoxy]octadecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-40-41(37-6-3)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41H,4-40H2,1-3H3/t41-/m0/s1
InChIKeyBOKXIOZKPTVQLE-RWYGWLOXSA-N
MW609.12 g/mol
LogP14.71
Rot. Bonds39

About 1-[(2S)-2-octadecoxypentoxy]octadecane

1-[(2S)-2-octadecoxypentoxy]octadecane (PubChem CID 173435478) has the molecular formula C41H84O2 and a molecular weight of 609.12 g/mol. Its IUPAC name is 1-[(2S)-2-octadecoxypentoxy]octadecane.

Molecular Properties

Compound Name1-[(2S)-2-octadecoxypentoxy]octadecane
PubChem CID173435478
Molecular FormulaC41H84O2
Molecular Weight609.12 g/mol
Exact Mass608.65
IUPAC Name1-[(2S)-2-octadecoxypentoxy]octadecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-40-41(37-6-3)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41H,4-40H2,1-3H3/t41-/m0/s1
InChIKeyBOKXIOZKPTVQLE-RWYGWLOXSA-N
XLogP14.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2S)-2-octadecoxypentoxy]octadecane?
The IUPAC name of 1-[(2S)-2-octadecoxypentoxy]octadecane (CID 173435478) is 1-[(2S)-2-octadecoxypentoxy]octadecane.
What is the SMILES notation for 1-[(2S)-2-octadecoxypentoxy]octadecane?
The canonical SMILES for 1-[(2S)-2-octadecoxypentoxy]octadecane is CCCCCCCCCCCCCCCCCCOC[C@H](CCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(2S)-2-octadecoxypentoxy]octadecane?
The InChIKey is BOKXIOZKPTVQLE-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H84O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-40-41(37-6-3)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41H,4-40H2,1-3H3/t41-/m0/s1.
What are the key properties of 1-[(2S)-2-octadecoxypentoxy]octadecane?
1-[(2S)-2-octadecoxypentoxy]octadecane has a molecular weight of 609.12 g/mol, XLogP of 14.71, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-octadecoxypentoxy]octadecane is sourced from PubChem (CID 173435478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).