5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole

C17H16O4 — CID 171509585

IUPAC5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
SMILESCCc1cc2c(cc1Cc1cccc3c1OCO3)OCO2
InChIInChI=1S/C17H16O4/c1-2-11-7-15-16(20-9-19-15)8-13(11)6-12-4-3-5-14-17(12)21-10-18-14/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeySXJPRXJKJCQHRB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.30
Rot. Bonds3

About 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole

5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole (PubChem CID 171509585) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
PubChem CID171509585
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
SMILESCCc1cc2c(cc1Cc1cccc3c1OCO3)OCO2
InChIInChI=1S/C17H16O4/c1-2-11-7-15-16(20-9-19-15)8-13(11)6-12-4-3-5-14-17(12)21-10-18-14/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeySXJPRXJKJCQHRB-UHFFFAOYSA-N
XLogP3.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-1,3-benzodioxole
CID 22505967
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
CID 75416671
1-(1,3-benzodioxol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82711940
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole?
The IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole (CID 171509585) is 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole.
What is the SMILES notation for 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole?
The canonical SMILES for 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole is CCc1cc2c(cc1Cc1cccc3c1OCO3)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole?
The InChIKey is SXJPRXJKJCQHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-11-7-15-16(20-9-19-15)8-13(11)6-12-4-3-5-14-17(12)21-10-18-14/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole?
5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole has a molecular weight of 284.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole is sourced from PubChem (CID 171509585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).