trimethyl 3-methoxypentane-1,1,5-tricarboxylate

C12H20O7 — CID 57083652

IUPACtrimethyl 3-methoxypentane-1,1,5-tricarboxylate
SMILESCOC(=O)CCC(CC(C(=O)OC)C(=O)OC)OC
InChIInChI=1S/C12H20O7/c1-16-8(5-6-10(13)17-2)7-9(11(14)18-3)12(15)19-4/h8-9H,5-7H2,1-4H3
InChIKeyYKMJMSWLFPXWOF-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.31
Rot. Bonds8

About trimethyl 3-methoxypentane-1,1,5-tricarboxylate

trimethyl 3-methoxypentane-1,1,5-tricarboxylate (PubChem CID 57083652) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is trimethyl 3-methoxypentane-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 3-methoxypentane-1,1,5-tricarboxylate
PubChem CID57083652
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Nametrimethyl 3-methoxypentane-1,1,5-tricarboxylate
SMILESCOC(=O)CCC(CC(C(=O)OC)C(=O)OC)OC
InChIInChI=1S/C12H20O7/c1-16-8(5-6-10(13)17-2)7-9(11(14)18-3)12(15)19-4/h8-9H,5-7H2,1-4H3
InChIKeyYKMJMSWLFPXWOF-UHFFFAOYSA-N
XLogP0.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
CID 175166085
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
methyl 4-amino-4-bromobutanoate
CID 175158187
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 2-methoxyhexanedioate
CID 589322
methyl 4-amino-5,5-difluoropentanoate;hydrochloride
CID 105455860
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
dimethyl (3R)-3-fluorosulfonyloxyhexanedioate
CID 10221119
methyl (4S)-4-aminohexanoate
CID 130019319
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561

Frequently Asked Questions

What is the IUPAC name of trimethyl 3-methoxypentane-1,1,5-tricarboxylate?
The IUPAC name of trimethyl 3-methoxypentane-1,1,5-tricarboxylate (CID 57083652) is trimethyl 3-methoxypentane-1,1,5-tricarboxylate.
What is the SMILES notation for trimethyl 3-methoxypentane-1,1,5-tricarboxylate?
The canonical SMILES for trimethyl 3-methoxypentane-1,1,5-tricarboxylate is COC(=O)CCC(CC(C(=O)OC)C(=O)OC)OC.
What is the InChIKey of trimethyl 3-methoxypentane-1,1,5-tricarboxylate?
The InChIKey is YKMJMSWLFPXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-16-8(5-6-10(13)17-2)7-9(11(14)18-3)12(15)19-4/h8-9H,5-7H2,1-4H3.
What are the key properties of trimethyl 3-methoxypentane-1,1,5-tricarboxylate?
trimethyl 3-methoxypentane-1,1,5-tricarboxylate has a molecular weight of 276.28 g/mol, XLogP of 0.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 3-methoxypentane-1,1,5-tricarboxylate is sourced from PubChem (CID 57083652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).