3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid

C14H22O11 — CID 87274006

IUPAC3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
SMILESO=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(CO)(CO)CO
InChIInChI=1S/C14H22O11/c15-5-13(6-16,7-17)14(3-11(22)23,4-12(24)25)8(1-9(18)19)2-10(20)21/h8,15-17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeySGGFNNOIVICLPG-UHFFFAOYSA-N
MW366.32 g/mol
LogP-1.55
Rot. Bonds13

About 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid

3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid (PubChem CID 87274006) has the molecular formula C14H22O11 and a molecular weight of 366.32 g/mol. Its IUPAC name is 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid.

Molecular Properties

Compound Name3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
PubChem CID87274006
Molecular FormulaC14H22O11
Molecular Weight366.32 g/mol
Exact Mass366.12
IUPAC Name3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
SMILESO=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(CO)(CO)CO
InChIInChI=1S/C14H22O11/c15-5-13(6-16,7-17)14(3-11(22)23,4-12(24)25)8(1-9(18)19)2-10(20)21/h8,15-17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeySGGFNNOIVICLPG-UHFFFAOYSA-N
XLogP-1.55
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 5-1.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

3,3,4-tris(carboxymethyl)hexanedioic acid
CID 57274228
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid
CID 87967860
3-methylbutanoic acid
CID 20849036
4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
CID 173290187
2-(dimethoxymethyl)butanedioic acid
CID 139917524
2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
CID 174844775
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid?
The IUPAC name of 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid (CID 87274006) is 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid.
What is the SMILES notation for 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid?
The canonical SMILES for 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid is O=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(CO)(CO)CO.
What is the InChIKey of 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid?
The InChIKey is SGGFNNOIVICLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O11/c15-5-13(6-16,7-17)14(3-11(22)23,4-12(24)25)8(1-9(18)19)2-10(20)21/h8,15-17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid?
3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid has a molecular weight of 366.32 g/mol, XLogP of -1.55, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid is sourced from PubChem (CID 87274006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).