3,3-bis(hydroxymethyl)pentanedioic acid

C7H12O6 — CID 19985419

IUPAC3,3-bis(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CC(CO)(CO)CC(=O)O
InChIInChI=1S/C7H12O6/c8-3-7(4-9,1-5(10)11)2-6(12)13/h8-9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyHTBQINPOZMFGND-UHFFFAOYSA-N
MW192.17 g/mol
LogP-1.09
Rot. Bonds6

About 3,3-bis(hydroxymethyl)pentanedioic acid

3,3-bis(hydroxymethyl)pentanedioic acid (PubChem CID 19985419) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)pentanedioic acid.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)pentanedioic acid
PubChem CID19985419
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name3,3-bis(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CC(CO)(CO)CC(=O)O
InChIInChI=1S/C7H12O6/c8-3-7(4-9,1-5(10)11)2-6(12)13/h8-9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyHTBQINPOZMFGND-UHFFFAOYSA-N
XLogP-1.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
CID 162054607
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
3-ethyl-3-propylhexanoic acid
CID 174620976

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)pentanedioic acid?
The IUPAC name of 3,3-bis(hydroxymethyl)pentanedioic acid (CID 19985419) is 3,3-bis(hydroxymethyl)pentanedioic acid.
What is the SMILES notation for 3,3-bis(hydroxymethyl)pentanedioic acid?
The canonical SMILES for 3,3-bis(hydroxymethyl)pentanedioic acid is O=C(O)CC(CO)(CO)CC(=O)O.
What is the InChIKey of 3,3-bis(hydroxymethyl)pentanedioic acid?
The InChIKey is HTBQINPOZMFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c8-3-7(4-9,1-5(10)11)2-6(12)13/h8-9H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 3,3-bis(hydroxymethyl)pentanedioic acid?
3,3-bis(hydroxymethyl)pentanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)pentanedioic acid is sourced from PubChem (CID 19985419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).