3,6-dihydroxy-2,2-dimethylhexanoic acid

C8H16O4 — CID 88624725

IUPAC3,6-dihydroxy-2,2-dimethylhexanoic acid
SMILESCC(C)(C(=O)O)C(O)CCCO
InChIInChI=1S/C8H16O4/c1-8(2,7(11)12)6(10)4-3-5-9/h6,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeySPDABRSSWRNIPW-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.23
Rot. Bonds5

About 3,6-dihydroxy-2,2-dimethylhexanoic acid

3,6-dihydroxy-2,2-dimethylhexanoic acid (PubChem CID 88624725) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,6-dihydroxy-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name3,6-dihydroxy-2,2-dimethylhexanoic acid
PubChem CID88624725
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,6-dihydroxy-2,2-dimethylhexanoic acid
SMILESCC(C)(C(=O)O)C(O)CCCO
InChIInChI=1S/C8H16O4/c1-8(2,7(11)12)6(10)4-3-5-9/h6,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeySPDABRSSWRNIPW-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

(3S)-3,5-dihydroxy-2,2-dimethylpentanoic acid
CID 141061914
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720
7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
CID 175727803
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
CID 170434549
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2,2-dimethylhexanoic acid?
The IUPAC name of 3,6-dihydroxy-2,2-dimethylhexanoic acid (CID 88624725) is 3,6-dihydroxy-2,2-dimethylhexanoic acid.
What is the SMILES notation for 3,6-dihydroxy-2,2-dimethylhexanoic acid?
The canonical SMILES for 3,6-dihydroxy-2,2-dimethylhexanoic acid is CC(C)(C(=O)O)C(O)CCCO.
What is the InChIKey of 3,6-dihydroxy-2,2-dimethylhexanoic acid?
The InChIKey is SPDABRSSWRNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2,7(11)12)6(10)4-3-5-9/h6,9-10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3,6-dihydroxy-2,2-dimethylhexanoic acid?
3,6-dihydroxy-2,2-dimethylhexanoic 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 3,6-dihydroxy-2,2-dimethylhexanoic acid is sourced from PubChem (CID 88624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).