ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole

C22H34O4 — CID 178084846

IUPACethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
SMILESCC.CC.CC.Cc1ccc2c(c1)OCO2.Cc1cccc2c1OCO2
InChIInChI=1S/2C8H8O2.3C2H6/c1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7;3*1-2/h2*2-4H,5H2,1H3;3*1-2H3
InChIKeyUTFQVHHULZUQMQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.53
Rot. Bonds

About ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole

ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole (PubChem CID 178084846) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole.

Molecular Properties

Compound Nameethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
PubChem CID178084846
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
SMILESCC.CC.CC.Cc1ccc2c(c1)OCO2.Cc1cccc2c1OCO2
InChIInChI=1S/2C8H8O2.3C2H6/c1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7;3*1-2/h2*2-4H,5H2,1H3;3*1-2H3
InChIKeyUTFQVHHULZUQMQ-UHFFFAOYSA-N
XLogP6.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
5-methyl-1,3-benzodioxole
CID 142082223
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
6-methyl-2,3-dihydro-1,4-benzodioxine;1-methylnaphthalene
CID 143901590
4,5-dimethyl-1,3-benzodioxole
CID 12958464
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
CID 156791936
2-(1,3-benzodioxol-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 110857163
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
1,3-benzodioxole;ethane;ethene
CID 143197375

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole?
The IUPAC name of ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole (CID 178084846) is ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole.
What is the SMILES notation for ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole?
The canonical SMILES for ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole is CC.CC.CC.Cc1ccc2c(c1)OCO2.Cc1cccc2c1OCO2.
What is the InChIKey of ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole?
The InChIKey is UTFQVHHULZUQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2.3C2H6/c1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7;3*1-2/h2*2-4H,5H2,1H3;3*1-2H3.
What are the key properties of ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole?
ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole has a molecular weight of 362.51 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole is sourced from PubChem (CID 178084846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).