bis(3-hydroxy-2-methylpropyl) butanedioate

C12H22O6 — CID 58942758

IUPACbis(3-hydroxy-2-methylpropyl) butanedioate
SMILESCC(CO)COC(=O)CCC(=O)OCC(C)CO
InChIInChI=1S/C12H22O6/c1-9(5-13)7-17-11(15)3-4-12(16)18-8-10(2)6-14/h9-10,13-14H,3-8H2,1-2H3
InChIKeyQLDXTFZRFCXZOD-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.11
Rot. Bonds9

About bis(3-hydroxy-2-methylpropyl) butanedioate

bis(3-hydroxy-2-methylpropyl) butanedioate (PubChem CID 58942758) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is bis(3-hydroxy-2-methylpropyl) butanedioate.

Molecular Properties

Compound Namebis(3-hydroxy-2-methylpropyl) butanedioate
PubChem CID58942758
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namebis(3-hydroxy-2-methylpropyl) butanedioate
SMILESCC(CO)COC(=O)CCC(=O)OCC(C)CO
InChIInChI=1S/C12H22O6/c1-9(5-13)7-17-11(15)3-4-12(16)18-8-10(2)6-14/h9-10,13-14H,3-8H2,1-2H3
InChIKeyQLDXTFZRFCXZOD-UHFFFAOYSA-N
XLogP0.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
CID 134251650
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
bis(2-methylnonyl) butanedioate
CID 87342717
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2,3-dihydroxypropyl 4-oxopentanoate;hydrate
CID 87111192
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
(4-methoxy-2-methylbutyl) 4-oxopentanoate
CID 18345462

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxy-2-methylpropyl) butanedioate?
The IUPAC name of bis(3-hydroxy-2-methylpropyl) butanedioate (CID 58942758) is bis(3-hydroxy-2-methylpropyl) butanedioate.
What is the SMILES notation for bis(3-hydroxy-2-methylpropyl) butanedioate?
The canonical SMILES for bis(3-hydroxy-2-methylpropyl) butanedioate is CC(CO)COC(=O)CCC(=O)OCC(C)CO.
What is the InChIKey of bis(3-hydroxy-2-methylpropyl) butanedioate?
The InChIKey is QLDXTFZRFCXZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-9(5-13)7-17-11(15)3-4-12(16)18-8-10(2)6-14/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of bis(3-hydroxy-2-methylpropyl) butanedioate?
bis(3-hydroxy-2-methylpropyl) butanedioate has a molecular weight of 262.30 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxy-2-methylpropyl) butanedioate is sourced from PubChem (CID 58942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).