1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane

C31H44O6 — CID 159991566

IUPAC1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane
SMILESCOC(c1ccccc1)C(OC)c1ccccc1.COCC(C)OC.COCC(OC)c1ccccc1
InChIInChI=1S/C16H18O2.C10H14O2.C5H12O2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14;1-11-8-10(12-2)9-6-4-3-5-7-9;1-5(7-3)4-6-2/h3-12,15-16H,1-2H3;3-7,10H,8H2,1-2H3;5H,4H2,1-3H3
InChIKeyOGZZPKHTFVHPRW-UHFFFAOYSA-N
MW512.69 g/mol
LogP6.45
Rot. Bonds12

About 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane

1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane (PubChem CID 159991566) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane.

Molecular Properties

Compound Name1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane
PubChem CID159991566
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane
SMILESCOC(c1ccccc1)C(OC)c1ccccc1.COCC(C)OC.COCC(OC)c1ccccc1
InChIInChI=1S/C16H18O2.C10H14O2.C5H12O2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14;1-11-8-10(12-2)9-6-4-3-5-7-9;1-5(7-3)4-6-2/h3-12,15-16H,1-2H3;3-7,10H,8H2,1-2H3;5H,4H2,1-3H3
InChIKeyOGZZPKHTFVHPRW-UHFFFAOYSA-N
XLogP6.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
O-(2-methoxy-1-phenylethyl)hydroxylamine
CID 14103730
(1R)-1-[4-[(1S)-1,2-dimethoxyethyl]phenyl]ethanol
CID 124500385
1-[4-(1,2-dimethoxyethyl)phenyl]ethanol
CID 102543604
[(1S)-2-ethoxy-1-methoxyethyl]benzene
CID 155459528
1-(2-methoxy-2-phenylethoxy)propan-2-ol
CID 59464511
(1-methoxy-2-phenyl-2-propoxyethyl)benzene
CID 175600461
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903
1-methoxy-6-methyl-1-phenylheptan-2-ol
CID 116756994
(2R)-2-methoxy-2-phenylethanol
CID 6950345
1-methoxypropan-2-ylbenzene;uranium
CID 145056385

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane?
The IUPAC name of 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane (CID 159991566) is 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane.
What is the SMILES notation for 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane?
The canonical SMILES for 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane is COC(c1ccccc1)C(OC)c1ccccc1.COCC(C)OC.COCC(OC)c1ccccc1.
What is the InChIKey of 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane?
The InChIKey is OGZZPKHTFVHPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C10H14O2.C5H12O2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14;1-11-8-10(12-2)9-6-4-3-5-7-9;1-5(7-3)4-6-2/h3-12,15-16H,1-2H3;3-7,10H,8H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane?
1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane has a molecular weight of 512.69 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxyethylbenzene;(1,2-dimethoxy-2-phenylethyl)benzene;1,2-dimethoxypropane is sourced from PubChem (CID 159991566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).