2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid

C12H18O8 — CID 19833587

IUPAC2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
SMILESCOC(=O)CC(CCCC(=O)O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O8/c1-19-9(15)6-12(11(17)18,7-10(16)20-2)5-3-4-8(13)14/h3-7H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyHDHXPHLCWIPNEN-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.44
Rot. Bonds9

About 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid

2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid (PubChem CID 19833587) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
PubChem CID19833587
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
SMILESCOC(=O)CC(CCCC(=O)O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O8/c1-19-9(15)6-12(11(17)18,7-10(16)20-2)5-3-4-8(13)14/h3-7H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyHDHXPHLCWIPNEN-UHFFFAOYSA-N
XLogP0.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
CID 87662267
2,2-dipentylhexanedioic acid
CID 87342784
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
2,2-bis(4-sulfanylbutyl)hexanedioic acid
CID 20559940
3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
CID 134570072
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-dioctylnonanedioic acid
CID 19037211
2,2-bis(10-sulfanyldecyl)hexanedioic acid
CID 20559919

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid?
The IUPAC name of 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid (CID 19833587) is 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid is COC(=O)CC(CCCC(=O)O)(CC(=O)OC)C(=O)O.
What is the InChIKey of 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid?
The InChIKey is HDHXPHLCWIPNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-19-9(15)6-12(11(17)18,7-10(16)20-2)5-3-4-8(13)14/h3-7H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid?
2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid has a molecular weight of 290.27 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid is sourced from PubChem (CID 19833587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).