5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid

C12H26O4 — CID 158624014

IUPAC5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
SMILESCC(C)(C)CC(O)CCO.CC(C)C(=O)O
InChIInChI=1S/C8H18O2.C4H8O2/c1-8(2,3)6-7(10)4-5-9;1-3(2)4(5)6/h7,9-10H,4-6H2,1-3H3;3H,1-2H3,(H,5,6)
InChIKeyHYIZUMWJUAITFM-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.89
Rot. Bonds4

About 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid

5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid (PubChem CID 158624014) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid.

Molecular Properties

Compound Name5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
PubChem CID158624014
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
SMILESCC(C)(C)CC(O)CCO.CC(C)C(=O)O
InChIInChI=1S/C8H18O2.C4H8O2/c1-8(2,3)6-7(10)4-5-9;1-3(2)4(5)6/h7,9-10H,4-6H2,1-3H3;3H,1-2H3,(H,5,6)
InChIKeyHYIZUMWJUAITFM-UHFFFAOYSA-N
XLogP1.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-2,2,7-trimethylnonan-4-ol
CID 168764974
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid
CID 175417386
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
2,2,8,8-tetramethylnonan-4-ol
CID 19931283
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
2-methylpropanoic acid
CID 173073412
4-hydroxy-2,6,6-trimethylheptan-3-one
CID 134296444
(4R)-4-hydroxy-2,6,6-trimethylheptan-3-one
CID 164836555
(2S,3R)-2,5-dihydroxy-3-methylpentanoic acid
CID 55300753
2-amino-N-(2-hydroxy-4,4-dimethylpentyl)propanamide
CID 103797355

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid?
The IUPAC name of 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid (CID 158624014) is 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid.
What is the SMILES notation for 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid?
The canonical SMILES for 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid is CC(C)(C)CC(O)CCO.CC(C)C(=O)O.
What is the InChIKey of 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid?
The InChIKey is HYIZUMWJUAITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H8O2/c1-8(2,3)6-7(10)4-5-9;1-3(2)4(5)6/h7,9-10H,4-6H2,1-3H3;3H,1-2H3,(H,5,6).
What are the key properties of 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid?
5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid has a molecular weight of 234.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid is sourced from PubChem (CID 158624014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).