cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid

C13H22O6 — CID 66888079

IUPACcyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.OC1CCC(O)CC1
InChIInChI=1S/C6H12O2.C4H6O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-3(2)4(5)6;1-2-3(4)5/h5-8H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyWSKXSPDNRNLJEF-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.19
Rot. Bonds2

About cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid

cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 66888079) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Namecyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID66888079
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namecyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.OC1CCC(O)CC1
InChIInChI=1S/C6H12O2.C4H6O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-3(2)4(5)6;1-2-3(4)5/h5-8H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyWSKXSPDNRNLJEF-UHFFFAOYSA-N
XLogP1.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
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CID 174363133
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
2-methylprop-1-ene;2-methylprop-2-enoic acid;prop-1-ene;prop-2-enoic acid
CID 162195098
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
2-methylprop-2-enoic acid;prop-2-enoic acid;tricyclo[5.2.1.02,6]decane
CID 67176936
2-methylprop-2-enoic acid;oxolane;prop-2-enoic acid
CID 174765174
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
1-methylcyclohexane-1,4-diol;prop-2-enoic acid
CID 70442986
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 66888079) is cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.OC1CCC(O)CC1.
What is the InChIKey of cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is WSKXSPDNRNLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H6O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-3(2)4(5)6;1-2-3(4)5/h5-8H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid?
cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 66888079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).