1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane

C20H42O3 — CID 90705435

IUPAC1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
SMILESCCCCCCCCOC(CC)(CCOCCC)COCCC
InChIInChI=1S/C20H42O3/c1-5-9-10-11-12-13-17-23-20(8-4,19-22-16-7-3)14-18-21-15-6-2/h5-19H2,1-4H3
InChIKeyVJGFNXQJLLNFPY-UHFFFAOYSA-N
MW330.55 g/mol
LogP5.76
Rot. Bonds18

About 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane

1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane (PubChem CID 90705435) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane.

Molecular Properties

Compound Name1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
PubChem CID90705435
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
SMILESCCCCCCCCOC(CC)(CCOCCC)COCCC
InChIInChI=1S/C20H42O3/c1-5-9-10-11-12-13-17-23-20(8-4,19-22-16-7-3)14-18-21-15-6-2/h5-19H2,1-4H3
InChIKeyVJGFNXQJLLNFPY-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-decoxy-10-nonylnonadecane
CID 150430521
16-ethyl-16-(10-fluorodecoxy)hentriacontane
CID 139725302
3-butoxy-3-ethyloctane
CID 156635634
azane;1-propoxyoctane
CID 88631627
1,1,1-tributoxy-10-propoxydecane
CID 150583223
3-(8-fluorooctoxymethyl)-3-methoxyhexadecane
CID 139725365
3,3-diethoxy-1-propoxydodecane
CID 172848936
pentane;1-propoxypentane
CID 174500651
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane?
The IUPAC name of 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane (CID 90705435) is 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane.
What is the SMILES notation for 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane?
The canonical SMILES for 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane is CCCCCCCCOC(CC)(CCOCCC)COCCC.
What is the InChIKey of 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane?
The InChIKey is VJGFNXQJLLNFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3/c1-5-9-10-11-12-13-17-23-20(8-4,19-22-16-7-3)14-18-21-15-6-2/h5-19H2,1-4H3.
What are the key properties of 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane?
1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane has a molecular weight of 330.55 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane is sourced from PubChem (CID 90705435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).