2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid

C12H18O10 — CID 87662267

IUPAC2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
SMILESCOC(=O)OCC(CCCC(=O)O)(COC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O10/c1-19-10(17)21-6-12(9(15)16,5-3-4-8(13)14)7-22-11(18)20-2/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDTFNGHXNUNJTAW-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.88
Rot. Bonds9

About 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid

2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid (PubChem CID 87662267) has the molecular formula C12H18O10 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
PubChem CID87662267
Molecular FormulaC12H18O10
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Name2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
SMILESCOC(=O)OCC(CCCC(=O)O)(COC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O10/c1-19-10(17)21-6-12(9(15)16,5-3-4-8(13)14)7-22-11(18)20-2/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDTFNGHXNUNJTAW-UHFFFAOYSA-N
XLogP0.88
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
CID 19833587
2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
CID 87661396
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
2,2-bis(hexanoyloxymethyl)nonanedioic acid
CID 87662138
2,2-dipentylhexanedioic acid
CID 87342784
2,2-bis(benzoyloxymethyl)heptanedioic acid
CID 69024076
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid
CID 87137788
2,2-bis(4-sulfanylbutyl)hexanedioic acid
CID 20559940
[3-methoxycarbonyloxy-2-(methoxycarbonyloxymethyl)-2-methylpropyl] methyl carbonate
CID 118490954
13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
CID 89462587

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid?
The IUPAC name of 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid (CID 87662267) is 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid is COC(=O)OCC(CCCC(=O)O)(COC(=O)OC)C(=O)O.
What is the InChIKey of 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid?
The InChIKey is DTFNGHXNUNJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O10/c1-19-10(17)21-6-12(9(15)16,5-3-4-8(13)14)7-22-11(18)20-2/h3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid?
2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid has a molecular weight of 322.27 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid is sourced from PubChem (CID 87662267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).