2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate

C18H30O10 — CID 58177628

IUPAC2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
SMILESCOCC(C)OC(=O)C(CC(=O)OC)C(CC(=O)OC)C(=O)OC(C)COC
InChIInChI=1S/C18H30O10/c1-11(9-23-3)27-17(21)13(7-15(19)25-5)14(8-16(20)26-6)18(22)28-12(2)10-24-4/h11-14H,7-10H2,1-6H3
InChIKeyMGDNVGNIEXACEB-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.50
Rot. Bonds13

About 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate

2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate (PubChem CID 58177628) has the molecular formula C18H30O10 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
PubChem CID58177628
Molecular FormulaC18H30O10
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
SMILESCOCC(C)OC(=O)C(CC(=O)OC)C(CC(=O)OC)C(=O)OC(C)COC
InChIInChI=1S/C18H30O10/c1-11(9-23-3)27-17(21)13(7-15(19)25-5)14(8-16(20)26-6)18(22)28-12(2)10-24-4/h11-14H,7-10H2,1-6H3
InChIKeyMGDNVGNIEXACEB-UHFFFAOYSA-N
XLogP0.50
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
dimethyl butanedioate;1-methoxypropan-2-yl acetate
CID 18699572
methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
1-methoxypropan-2-yl (2S)-3-amino-2-hydroxypropanoate
CID 107837627
[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 122538818
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
1-methoxypropan-2-yl 2-ethoxypropanoate
CID 88537715
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421
1-methoxypropan-2-yl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161403
1-methoxypropan-2-yl 2,3,3,3-tetrafluoropropanoate
CID 88537567

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate (CID 58177628) is 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate is COCC(C)OC(=O)C(CC(=O)OC)C(CC(=O)OC)C(=O)OC(C)COC.
What is the InChIKey of 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate?
The InChIKey is MGDNVGNIEXACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O10/c1-11(9-23-3)27-17(21)13(7-15(19)25-5)14(8-16(20)26-6)18(22)28-12(2)10-24-4/h11-14H,7-10H2,1-6H3.
What are the key properties of 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate?
2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate has a molecular weight of 406.43 g/mol, XLogP of 0.50, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 58177628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).