3,4-bis(carboxymethyl)heptanedioic acid

C11H16O8 — CID 139673912

IUPAC3,4-bis(carboxymethyl)heptanedioic acid
SMILESO=C(O)CCC(CC(=O)O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H16O8/c12-8(13)2-1-6(3-9(14)15)7(4-10(16)17)5-11(18)19/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyLONRIBHPBJXDIT-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.51
Rot. Bonds10

About 3,4-bis(carboxymethyl)heptanedioic acid

3,4-bis(carboxymethyl)heptanedioic acid (PubChem CID 139673912) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3,4-bis(carboxymethyl)heptanedioic acid.

Molecular Properties

Compound Name3,4-bis(carboxymethyl)heptanedioic acid
PubChem CID139673912
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name3,4-bis(carboxymethyl)heptanedioic acid
SMILESO=C(O)CCC(CC(=O)O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H16O8/c12-8(13)2-1-6(3-9(14)15)7(4-10(16)17)5-11(18)19/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyLONRIBHPBJXDIT-UHFFFAOYSA-N
XLogP0.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
CID 169082097
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193
3-methylhexanedioic acid;dihydrobromide
CID 172737269
3-ethylhexanedioic acid
CID 18477236
3,4-diethylnonanedioic acid
CID 89315714
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(3S)-3-methoxyhexanedioic acid
CID 12636073
3,4-bis(8-chlorooctyl)hexanedioic acid
CID 89262302

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(carboxymethyl)heptanedioic acid?
The IUPAC name of 3,4-bis(carboxymethyl)heptanedioic acid (CID 139673912) is 3,4-bis(carboxymethyl)heptanedioic acid.
What is the SMILES notation for 3,4-bis(carboxymethyl)heptanedioic acid?
The canonical SMILES for 3,4-bis(carboxymethyl)heptanedioic acid is O=C(O)CCC(CC(=O)O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,4-bis(carboxymethyl)heptanedioic acid?
The InChIKey is LONRIBHPBJXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c12-8(13)2-1-6(3-9(14)15)7(4-10(16)17)5-11(18)19/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3,4-bis(carboxymethyl)heptanedioic acid?
3,4-bis(carboxymethyl)heptanedioic acid has a molecular weight of 276.24 g/mol, XLogP of 0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(carboxymethyl)heptanedioic acid is sourced from PubChem (CID 139673912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).