bis(2-methylprop-2-enoic acid);pentane-1,1-diol

C13H24O6 — CID 87132551

IUPACbis(2-methylprop-2-enoic acid);pentane-1,1-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)O
InChIInChI=1S/C5H12O2.2C4H6O2/c1-2-3-4-5(6)7;2*1-3(2)4(5)6/h5-7H,2-4H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyXOANCYMVNHGCQY-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.78
Rot. Bonds5

About bis(2-methylprop-2-enoic acid);pentane-1,1-diol

bis(2-methylprop-2-enoic acid);pentane-1,1-diol (PubChem CID 87132551) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);pentane-1,1-diol.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);pentane-1,1-diol
PubChem CID87132551
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Namebis(2-methylprop-2-enoic acid);pentane-1,1-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)O
InChIInChI=1S/C5H12O2.2C4H6O2/c1-2-3-4-5(6)7;2*1-3(2)4(5)6/h5-7H,2-4H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyXOANCYMVNHGCQY-UHFFFAOYSA-N
XLogP1.78
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
2-methylprop-2-enoic acid;octacosane
CID 158715869
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
2-methylprop-2-enoic acid;octan-2-ol
CID 174649051
CID 172720711
CID 172720711
hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
CID 174931993
1-bromobutane;2-methylprop-2-enoic acid
CID 126608279
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);pentane-1,1-diol?
The IUPAC name of bis(2-methylprop-2-enoic acid);pentane-1,1-diol (CID 87132551) is bis(2-methylprop-2-enoic acid);pentane-1,1-diol.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);pentane-1,1-diol?
The canonical SMILES for bis(2-methylprop-2-enoic acid);pentane-1,1-diol is C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)O.
What is the InChIKey of bis(2-methylprop-2-enoic acid);pentane-1,1-diol?
The InChIKey is XOANCYMVNHGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.2C4H6O2/c1-2-3-4-5(6)7;2*1-3(2)4(5)6/h5-7H,2-4H2,1H3;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);pentane-1,1-diol?
bis(2-methylprop-2-enoic acid);pentane-1,1-diol has a molecular weight of 276.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);pentane-1,1-diol is sourced from PubChem (CID 87132551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).