5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid

C16H24O9 — CID 164916098

IUPAC5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid
SMILESCCCCC(CC)COC(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C16H24O9/c1-3-5-6-8(4-2)7-24-16(23)12-10(14(19)20)9(13(17)18)11(25-12)15(21)22/h8-12H,3-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMYDIONPXUTWBBG-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.00
Rot. Bonds10

About 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid

5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid (PubChem CID 164916098) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid
PubChem CID164916098
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid
SMILESCCCCC(CC)COC(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C16H24O9/c1-3-5-6-8(4-2)7-24-16(23)12-10(14(19)20)9(13(17)18)11(25-12)15(21)22/h8-12H,3-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMYDIONPXUTWBBG-UHFFFAOYSA-N
XLogP1.00
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl 4-(methylamino)oxolane-3-carboxylate
CID 66265491
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid?
The IUPAC name of 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid (CID 164916098) is 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid?
The canonical SMILES for 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid is CCCCC(CC)COC(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid?
The InChIKey is MYDIONPXUTWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O9/c1-3-5-6-8(4-2)7-24-16(23)12-10(14(19)20)9(13(17)18)11(25-12)15(21)22/h8-12H,3-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid?
5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid has a molecular weight of 360.36 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 164916098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).