2,4-bis(hydroxymethyl)hexanoic acid

C8H16O4 — CID 123629502

IUPAC2,4-bis(hydroxymethyl)hexanoic acid
SMILESCCC(CO)CC(CO)C(=O)O
InChIInChI=1S/C8H16O4/c1-2-6(4-9)3-7(5-10)8(11)12/h6-7,9-10H,2-5H2,1H3,(H,11,12)
InChIKeyHIUJINGJXPOIOG-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.09
Rot. Bonds6

About 2,4-bis(hydroxymethyl)hexanoic acid

2,4-bis(hydroxymethyl)hexanoic acid (PubChem CID 123629502) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2,4-bis(hydroxymethyl)hexanoic acid.

Molecular Properties

Compound Name2,4-bis(hydroxymethyl)hexanoic acid
PubChem CID123629502
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2,4-bis(hydroxymethyl)hexanoic acid
SMILESCCC(CO)CC(CO)C(=O)O
InChIInChI=1S/C8H16O4/c1-2-6(4-9)3-7(5-10)8(11)12/h6-7,9-10H,2-5H2,1H3,(H,11,12)
InChIKeyHIUJINGJXPOIOG-UHFFFAOYSA-N
XLogP0.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(hydroxymethyl)hexanoic acid?
The IUPAC name of 2,4-bis(hydroxymethyl)hexanoic acid (CID 123629502) is 2,4-bis(hydroxymethyl)hexanoic acid.
What is the SMILES notation for 2,4-bis(hydroxymethyl)hexanoic acid?
The canonical SMILES for 2,4-bis(hydroxymethyl)hexanoic acid is CCC(CO)CC(CO)C(=O)O.
What is the InChIKey of 2,4-bis(hydroxymethyl)hexanoic acid?
The InChIKey is HIUJINGJXPOIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-6(4-9)3-7(5-10)8(11)12/h6-7,9-10H,2-5H2,1H3,(H,11,12).
What are the key properties of 2,4-bis(hydroxymethyl)hexanoic acid?
2,4-bis(hydroxymethyl)hexanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(hydroxymethyl)hexanoic acid is sourced from PubChem (CID 123629502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).