5-(propoxymethyl)-6-propyl-1,3-benzodioxole

C14H20O3 — CID 91665385

IUPAC5-(propoxymethyl)-6-propyl-1,3-benzodioxole
SMILESCCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C14H20O3/c1-3-5-11-7-13-14(17-10-16-13)8-12(11)9-15-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPTLAAXYWSXQILW-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.29
Rot. Bonds6

About 5-(propoxymethyl)-6-propyl-1,3-benzodioxole

5-(propoxymethyl)-6-propyl-1,3-benzodioxole (PubChem CID 91665385) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(propoxymethyl)-6-propyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(propoxymethyl)-6-propyl-1,3-benzodioxole
PubChem CID91665385
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-(propoxymethyl)-6-propyl-1,3-benzodioxole
SMILESCCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C14H20O3/c1-3-5-11-7-13-14(17-10-16-13)8-12(11)9-15-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPTLAAXYWSXQILW-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.29
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

5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;tungsten
CID 87115513
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;niobium
CID 87087523
lithium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride
CID 172997576
magnesium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride;hydrochloride
CID 173191219
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethanol
CID 68583308
magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
CID 87330887
CID 87241923
CID 87241923
CID 88614364
CID 88614364
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
CID 88711288
(6-propyl-1,3-benzodioxol-5-yl)methyl N-ethylcarbamate
CID 134094458
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131714245

Frequently Asked Questions

What is the IUPAC name of 5-(propoxymethyl)-6-propyl-1,3-benzodioxole?
The IUPAC name of 5-(propoxymethyl)-6-propyl-1,3-benzodioxole (CID 91665385) is 5-(propoxymethyl)-6-propyl-1,3-benzodioxole.
What is the SMILES notation for 5-(propoxymethyl)-6-propyl-1,3-benzodioxole?
The canonical SMILES for 5-(propoxymethyl)-6-propyl-1,3-benzodioxole is CCCOCc1cc2c(cc1CCC)OCO2.
What is the InChIKey of 5-(propoxymethyl)-6-propyl-1,3-benzodioxole?
The InChIKey is PTLAAXYWSXQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-11-7-13-14(17-10-16-13)8-12(11)9-15-6-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 5-(propoxymethyl)-6-propyl-1,3-benzodioxole?
5-(propoxymethyl)-6-propyl-1,3-benzodioxole has a molecular weight of 236.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propoxymethyl)-6-propyl-1,3-benzodioxole is sourced from PubChem (CID 91665385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).