2-octyl-1,4,7,10,13-pentaoxacyclopentadecane

C18H36O5 — CID 12597909

IUPAC2-octyl-1,4,7,10,13-pentaoxacyclopentadecane
SMILESCCCCCCCCC1COCCOCCOCCOCCO1
InChIInChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-18-17-22-14-13-20-10-9-19-11-12-21-15-16-23-18/h18H,2-17H2,1H3
InChIKeySPXNAQKEKSAVLD-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.20
Rot. Bonds7

About 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane

2-octyl-1,4,7,10,13-pentaoxacyclopentadecane (PubChem CID 12597909) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane.

Molecular Properties

Compound Name2-octyl-1,4,7,10,13-pentaoxacyclopentadecane
PubChem CID12597909
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name2-octyl-1,4,7,10,13-pentaoxacyclopentadecane
SMILESCCCCCCCCC1COCCOCCOCCOCCO1
InChIInChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-18-17-22-14-13-20-10-9-19-11-12-21-15-16-23-18/h18H,2-17H2,1H3
InChIKeySPXNAQKEKSAVLD-UHFFFAOYSA-N
XLogP3.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane?
The IUPAC name of 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane (CID 12597909) is 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane.
What is the SMILES notation for 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane?
The canonical SMILES for 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane is CCCCCCCCC1COCCOCCOCCOCCO1.
What is the InChIKey of 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane?
The InChIKey is SPXNAQKEKSAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-18-17-22-14-13-20-10-9-19-11-12-21-15-16-23-18/h18H,2-17H2,1H3.
What are the key properties of 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane?
2-octyl-1,4,7,10,13-pentaoxacyclopentadecane has a molecular weight of 332.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1,4,7,10,13-pentaoxacyclopentadecane is sourced from PubChem (CID 12597909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).