2,3-dimethylhexane-2,4-diol;prop-2-enoic acid

C11H22O4 — CID 175063071

IUPAC2,3-dimethylhexane-2,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)C(C)C(C)(C)O
InChIInChI=1S/C8H18O2.C3H4O2/c1-5-7(9)6(2)8(3,4)10;1-2-3(4)5/h6-7,9-10H,5H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyPPTQZWNXGIXHPF-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.42
Rot. Bonds4

About 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid

2,3-dimethylhexane-2,4-diol;prop-2-enoic acid (PubChem CID 175063071) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethylhexane-2,4-diol;prop-2-enoic acid
PubChem CID175063071
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2,3-dimethylhexane-2,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)C(C)C(C)(C)O
InChIInChI=1S/C8H18O2.C3H4O2/c1-5-7(9)6(2)8(3,4)10;1-2-3(4)5/h6-7,9-10H,5H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyPPTQZWNXGIXHPF-UHFFFAOYSA-N
XLogP1.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
CID 174424376
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
ethanol;prop-2-enoic acid
CID 159350313
ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
CID 159151997
(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid?
The IUPAC name of 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid (CID 175063071) is 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid.
What is the SMILES notation for 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid?
The canonical SMILES for 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid is C=CC(=O)O.CCC(O)C(C)C(C)(C)O.
What is the InChIKey of 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid?
The InChIKey is PPTQZWNXGIXHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C3H4O2/c1-5-7(9)6(2)8(3,4)10;1-2-3(4)5/h6-7,9-10H,5H2,1-4H3;2H,1H2,(H,4,5).
What are the key properties of 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid?
2,3-dimethylhexane-2,4-diol;prop-2-enoic acid has a molecular weight of 218.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane-2,4-diol;prop-2-enoic acid is sourced from PubChem (CID 175063071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).