2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol

C10H7Cl5O3 — CID 118949244

IUPAC2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol
SMILESC=C(C)C(=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C4H6O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(2)4(5)6/h12H;1H2,2H3,(H,5,6)
InChIKeyHHINVUVQRLWIMA-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.31
Rot. Bonds1

About 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol

2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol (PubChem CID 118949244) has the molecular formula C10H7Cl5O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol
PubChem CID118949244
Molecular FormulaC10H7Cl5O3
Molecular Weight352.43 g/mol
Exact Mass349.88
IUPAC Name2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol
SMILESC=C(C)C(=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C4H6O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(2)4(5)6/h12H;1H2,2H3,(H,5,6)
InChIKeyHHINVUVQRLWIMA-UHFFFAOYSA-N
XLogP5.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;bis(2,3,4,5,6-pentachlorophenol)
CID 57358650
CID 131883821
CID 131883821
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
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
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
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 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol?
The IUPAC name of 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol (CID 118949244) is 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol is C=C(C)C(=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol?
The InChIKey is HHINVUVQRLWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C4H6O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(2)4(5)6/h12H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol?
2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol has a molecular weight of 352.43 g/mol, XLogP of 5.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 118949244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).