5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole

C15H16O3 — CID 58521537

IUPAC5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
SMILESC=C(C)C#Cc1c(C)c(OC)c(C)c2c1OCO2
InChIInChI=1S/C15H16O3/c1-9(2)6-7-12-10(3)13(16-5)11(4)14-15(12)18-8-17-14/h1,8H2,2-5H3
InChIKeyUYRDUGFQVSAFAD-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.97
Rot. Bonds1

About 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole

5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole (PubChem CID 58521537) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
PubChem CID58521537
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
SMILESC=C(C)C#Cc1c(C)c(OC)c(C)c2c1OCO2
InChIInChI=1S/C15H16O3/c1-9(2)6-7-12-10(3)13(16-5)11(4)14-15(12)18-8-17-14/h1,8H2,2-5H3
InChIKeyUYRDUGFQVSAFAD-UHFFFAOYSA-N
XLogP2.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethoxy-1,3-benzodioxole-5,6-diamine;dihydrochloride
CID 163333120
methane;1-methoxy-2,3,4,5,6-pentamethylbenzene
CID 157181904
5,7-dibromo-4-methoxy-1,3-benzodioxole
CID 23272203
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
2-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethanol
CID 142077480
(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 58025135
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate
CID 177422455

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole?
The IUPAC name of 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole (CID 58521537) is 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole.
What is the SMILES notation for 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole?
The canonical SMILES for 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole is C=C(C)C#Cc1c(C)c(OC)c(C)c2c1OCO2.
What is the InChIKey of 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole?
The InChIKey is UYRDUGFQVSAFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-9(2)6-7-12-10(3)13(16-5)11(4)14-15(12)18-8-17-14/h1,8H2,2-5H3.
What are the key properties of 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole?
5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole has a molecular weight of 244.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole is sourced from PubChem (CID 58521537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).