dimethyl butanedioate;1-methoxypropan-2-yl acetate

C12H22O7 — CID 18699572

IUPACdimethyl butanedioate;1-methoxypropan-2-yl acetate
SMILESCOC(=O)CCC(=O)OC.COCC(C)OC(C)=O
InChIInChI=1S/C6H10O4.C6H12O3/c1-9-5(7)3-4-6(8)10-2;1-5(4-8-3)9-6(2)7/h3-4H2,1-2H3;5H,4H2,1-3H3
InChIKeyBATBBRMRZUAXLP-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.70
Rot. Bonds6

About dimethyl butanedioate;1-methoxypropan-2-yl acetate

dimethyl butanedioate;1-methoxypropan-2-yl acetate (PubChem CID 18699572) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl butanedioate;1-methoxypropan-2-yl acetate.

Molecular Properties

Compound Namedimethyl butanedioate;1-methoxypropan-2-yl acetate
PubChem CID18699572
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Namedimethyl butanedioate;1-methoxypropan-2-yl acetate
SMILESCOC(=O)CCC(=O)OC.COCC(C)OC(C)=O
InChIInChI=1S/C6H10O4.C6H12O3/c1-9-5(7)3-4-6(8)10-2;1-5(4-8-3)9-6(2)7/h3-4H2,1-2H3;5H,4H2,1-3H3
InChIKeyBATBBRMRZUAXLP-UHFFFAOYSA-N
XLogP0.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 175721760
zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)
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1-(3-methoxypropoxy)propan-2-yl acetate
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2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
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bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337

Frequently Asked Questions

What is the IUPAC name of dimethyl butanedioate;1-methoxypropan-2-yl acetate?
The IUPAC name of dimethyl butanedioate;1-methoxypropan-2-yl acetate (CID 18699572) is dimethyl butanedioate;1-methoxypropan-2-yl acetate.
What is the SMILES notation for dimethyl butanedioate;1-methoxypropan-2-yl acetate?
The canonical SMILES for dimethyl butanedioate;1-methoxypropan-2-yl acetate is COC(=O)CCC(=O)OC.COCC(C)OC(C)=O.
What is the InChIKey of dimethyl butanedioate;1-methoxypropan-2-yl acetate?
The InChIKey is BATBBRMRZUAXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H12O3/c1-9-5(7)3-4-6(8)10-2;1-5(4-8-3)9-6(2)7/h3-4H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of dimethyl butanedioate;1-methoxypropan-2-yl acetate?
dimethyl butanedioate;1-methoxypropan-2-yl acetate has a molecular weight of 278.30 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl butanedioate;1-methoxypropan-2-yl acetate is sourced from PubChem (CID 18699572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).