15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane

C20H39ClO8 — CID 10575221

IUPAC15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane
SMILESCCCCOCC1(OCCOCCCl)COCCOCCOCCOCCOC1
InChIInChI=1S/C20H39ClO8/c1-2-3-5-26-17-20(29-16-15-22-6-4-21)18-27-13-11-24-9-7-23-8-10-25-12-14-28-19-20/h2-19H2,1H3
InChIKeyVBOWALSSXHMKAN-UHFFFAOYSA-N
MW442.98 g/mol
LogP1.91
Rot. Bonds11

About 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane

15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane (PubChem CID 10575221) has the molecular formula C20H39ClO8 and a molecular weight of 442.98 g/mol. Its IUPAC name is 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane.

Molecular Properties

Compound Name15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane
PubChem CID10575221
Molecular FormulaC20H39ClO8
Molecular Weight442.98 g/mol
Exact Mass442.23
IUPAC Name15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane
SMILESCCCCOCC1(OCCOCCCl)COCCOCCOCCOCCOC1
InChIInChI=1S/C20H39ClO8/c1-2-3-5-26-17-20(29-16-15-22-6-4-21)18-27-13-11-24-9-7-23-8-10-25-12-14-28-19-20/h2-19H2,1H3
InChIKeyVBOWALSSXHMKAN-UHFFFAOYSA-N
XLogP1.91
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid
CID 102241940
21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
CID 10506912
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270
8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline
CID 100927512
1,4-dioxane;1-pentoxypentane
CID 174356603
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306173
3-(2-butoxyethyl)-3-(chloromethyl)oxolane
CID 66033230
1-butoxybutane;oxane
CID 22595543
1-(2-chloroethoxy)octane
CID 20788542
3-(butoxymethyl)-3-ethyloxetane;3,3-diethyloxetane
CID 160915976
1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
N-[3-(2-chloroethoxy)propyl]pentan-1-amine
CID 106306037

Frequently Asked Questions

What is the IUPAC name of 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane?
The IUPAC name of 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane (CID 10575221) is 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane.
What is the SMILES notation for 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane?
The canonical SMILES for 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane is CCCCOCC1(OCCOCCCl)COCCOCCOCCOCCOC1.
What is the InChIKey of 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane?
The InChIKey is VBOWALSSXHMKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39ClO8/c1-2-3-5-26-17-20(29-16-15-22-6-4-21)18-27-13-11-24-9-7-23-8-10-25-12-14-28-19-20/h2-19H2,1H3.
What are the key properties of 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane?
15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane has a molecular weight of 442.98 g/mol, XLogP of 1.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane is sourced from PubChem (CID 10575221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).