dimethyl 2-propoxybutanedioate

C9H16O5 — CID 551334

IUPACdimethyl 2-propoxybutanedioate
SMILESCCCOC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-5-14-7(9(11)13-3)6-8(10)12-2/h7H,4-6H2,1-3H3
InChIKeyCETZCQQVTNOBGB-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.52
Rot. Bonds6

About dimethyl 2-propoxybutanedioate

dimethyl 2-propoxybutanedioate (PubChem CID 551334) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl 2-propoxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-propoxybutanedioate
PubChem CID551334
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl 2-propoxybutanedioate
SMILESCCCOC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-5-14-7(9(11)13-3)6-8(10)12-2/h7H,4-6H2,1-3H3
InChIKeyCETZCQQVTNOBGB-UHFFFAOYSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2R)-2-(1-ethoxyethoxy)butanedioate
CID 101043631
dimethyl (2R)-2-[(1S)-1-ethoxyethoxy]butanedioate
CID 129407052
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate
CID 88553476
methyl (2S)-3-amino-2-(3-methoxy-3-oxopropoxy)propanoate
CID 118253843
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
CID 118001057
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
propyl 3-propoxybutanoate
CID 175273522
dimethyl 3-pentoxypentanedioate
CID 87950297
1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
CID 91002470

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propoxybutanedioate?
The IUPAC name of dimethyl 2-propoxybutanedioate (CID 551334) is dimethyl 2-propoxybutanedioate.
What is the SMILES notation for dimethyl 2-propoxybutanedioate?
The canonical SMILES for dimethyl 2-propoxybutanedioate is CCCOC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-propoxybutanedioate?
The InChIKey is CETZCQQVTNOBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-5-14-7(9(11)13-3)6-8(10)12-2/h7H,4-6H2,1-3H3.
What are the key properties of dimethyl 2-propoxybutanedioate?
dimethyl 2-propoxybutanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propoxybutanedioate is sourced from PubChem (CID 551334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).