2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid

C8H16O4 — CID 155744460

IUPAC2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid
SMILESCC(C)CCC(O)(CO)C(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)3-4-8(12,5-9)7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyPHYUUNAUHVJJOT-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.23
Rot. Bonds5

About 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid

2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid (PubChem CID 155744460) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid
PubChem CID155744460
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid
SMILESCC(C)CCC(O)(CO)C(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)3-4-8(12,5-9)7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyPHYUUNAUHVJJOT-UHFFFAOYSA-N
XLogP0.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,5,8-trimethylnonan-5-ol
CID 58574498
2-ethyl-2,5-dimethylhexanoic acid;λ2-stannane
CID 173040977
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 86597798
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
CID 88729914
2-hydroxy-2,5-dimethylhexanamide
CID 62224009
1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea
CID 5174290
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
CID 83042761
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid?
The IUPAC name of 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid (CID 155744460) is 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid.
What is the SMILES notation for 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid?
The canonical SMILES for 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid is CC(C)CCC(O)(CO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid?
The InChIKey is PHYUUNAUHVJJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(2)3-4-8(12,5-9)7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid?
2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(hydroxymethyl)-5-methylhexanoic acid is sourced from PubChem (CID 155744460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).