ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene

C29H42O4 — CID 143515718

IUPACethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
SMILESCC.CC.CCc1ccc2c(c1)OCO2.COc1ccc(C)cc1.COc1cccc(C)c1
InChIInChI=1S/C9H10O2.2C8H10O.2C2H6/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;2*1-2/h3-5H,2,6H2,1H3;2*3-6H,1-2H3;2*1-2H3
InChIKeyMGBXSGBKNUJWDL-UHFFFAOYSA-N
MW454.65 g/mol
LogP8.04
Rot. Bonds3

About ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene

ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene (PubChem CID 143515718) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene.

Molecular Properties

Compound Nameethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
PubChem CID143515718
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Nameethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
SMILESCC.CC.CCc1ccc2c(c1)OCO2.COc1ccc(C)cc1.COc1cccc(C)c1
InChIInChI=1S/C9H10O2.2C8H10O.2C2H6/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;2*1-2/h3-5H,2,6H2,1H3;2*3-6H,1-2H3;2*1-2H3
InChIKeyMGBXSGBKNUJWDL-UHFFFAOYSA-N
XLogP8.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172870909
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
anisole;ethane;ethylbenzene;toluene
CID 91215230

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene?
The IUPAC name of ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene (CID 143515718) is ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene.
What is the SMILES notation for ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene?
The canonical SMILES for ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene is CC.CC.CCc1ccc2c(c1)OCO2.COc1ccc(C)cc1.COc1cccc(C)c1.
What is the InChIKey of ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene?
The InChIKey is MGBXSGBKNUJWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.2C8H10O.2C2H6/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;2*1-2/h3-5H,2,6H2,1H3;2*3-6H,1-2H3;2*1-2H3.
What are the key properties of ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene?
ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene has a molecular weight of 454.65 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene is sourced from PubChem (CID 143515718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).