1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate

C17H27NO5 — CID 174673868

IUPAC1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)=O.COc1ccccc1OC
InChIInChI=1S/C9H17NO3.C8H10O2/c1-6(2)5-8(9(12)13-4)10-7(3)11;1-9-7-5-3-4-6-8(7)10-2/h6,8H,5H2,1-4H3,(H,10,11);3-6H,1-2H3
InChIKeyVRWSMOXWIHPDDW-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.41
Rot. Bonds6

About 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate

1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate (PubChem CID 174673868) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Name1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
PubChem CID174673868
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)=O.COc1ccccc1OC
InChIInChI=1S/C9H17NO3.C8H10O2/c1-6(2)5-8(9(12)13-4)10-7(3)11;1-9-7-5-3-4-6-8(7)10-2/h6,8H,5H2,1-4H3,(H,10,11);3-6H,1-2H3
InChIKeyVRWSMOXWIHPDDW-UHFFFAOYSA-N
XLogP2.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate?
The IUPAC name of 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate (CID 174673868) is 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate.
What is the SMILES notation for 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate?
The canonical SMILES for 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate is COC(=O)C(CC(C)C)NC(C)=O.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate?
The InChIKey is VRWSMOXWIHPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C8H10O2/c1-6(2)5-8(9(12)13-4)10-7(3)11;1-9-7-5-3-4-6-8(7)10-2/h6,8H,5H2,1-4H3,(H,10,11);3-6H,1-2H3.
What are the key properties of 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate?
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate has a molecular weight of 325.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate is sourced from PubChem (CID 174673868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).