2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid

C14H16O14 — CID 129081970

IUPAC2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)C(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H16O14/c15-5(16)1-13(11(25)26,2-6(17)18)9(10(23)24)14(12(27)28,3-7(19)20)4-8(21)22/h9H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyUTVCEPZMYIMGLG-UHFFFAOYSA-N
MW408.27 g/mol
LogP-1.27
Rot. Bonds13

About 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid

2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid (PubChem CID 129081970) has the molecular formula C14H16O14 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid.

Molecular Properties

Compound Name2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
PubChem CID129081970
Molecular FormulaC14H16O14
Molecular Weight408.27 g/mol
Exact Mass408.05
IUPAC Name2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)C(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H16O14/c15-5(16)1-13(11(25)26,2-6(17)18)9(10(23)24)14(12(27)28,3-7(19)20)4-8(21)22/h9H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyUTVCEPZMYIMGLG-UHFFFAOYSA-N
XLogP-1.27
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid?
The IUPAC name of 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid (CID 129081970) is 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid.
What is the SMILES notation for 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid?
The canonical SMILES for 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid is O=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)C(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid?
The InChIKey is UTVCEPZMYIMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O14/c15-5(16)1-13(11(25)26,2-6(17)18)9(10(23)24)14(12(27)28,3-7(19)20)4-8(21)22/h9H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid?
2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid has a molecular weight of 408.27 g/mol, XLogP of -1.27, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid is sourced from PubChem (CID 129081970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).