benzene;methanol;bis(2-methylprop-2-enoic acid)

C16H26O6 — CID 175511919

IUPACbenzene;methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CO.CO.c1ccccc1
InChIInChI=1S/C6H6.2C4H6O2.2CH4O/c1-2-4-6-5-3-1;2*1-3(2)4(5)6;2*1-2/h1-6H;2*1H2,2H3,(H,5,6);2*2H,1H3
InChIKeyNRIHKNUIYOKSTD-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.20
Rot. Bonds2

About benzene;methanol;bis(2-methylprop-2-enoic acid)

benzene;methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 175511919) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzene;methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebenzene;methanol;bis(2-methylprop-2-enoic acid)
PubChem CID175511919
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namebenzene;methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CO.CO.c1ccccc1
InChIInChI=1S/C6H6.2C4H6O2.2CH4O/c1-2-4-6-5-3-1;2*1-3(2)4(5)6;2*1-2/h1-6H;2*1H2,2H3,(H,5,6);2*2H,1H3
InChIKeyNRIHKNUIYOKSTD-UHFFFAOYSA-N
XLogP2.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.20
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

methanol;2-methylprop-2-enoic acid;propan-2-one
CID 174711674
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408

Frequently Asked Questions

What is the IUPAC name of benzene;methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of benzene;methanol;bis(2-methylprop-2-enoic acid) (CID 175511919) is benzene;methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for benzene;methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for benzene;methanol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CO.CO.c1ccccc1.
What is the InChIKey of benzene;methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is NRIHKNUIYOKSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2C4H6O2.2CH4O/c1-2-4-6-5-3-1;2*1-3(2)4(5)6;2*1-2/h1-6H;2*1H2,2H3,(H,5,6);2*2H,1H3.
What are the key properties of benzene;methanol;bis(2-methylprop-2-enoic acid)?
benzene;methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 314.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 175511919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).