deuterio 2-methylprop-2-enoate;ethane

C6H12O2 — CID 174392552

IUPACdeuterio 2-methylprop-2-enoate;ethane
SMILESCC.[2H]OC(=O)C(=C)C
InChIInChI=1S/C4H6O2.C2H6/c1-3(2)4(5)6;1-2/h1H2,2H3,(H,5,6);1-2H3/i/hD
InChIKeyUFUMNUMPQLPSSE-DYCDLGHISA-N
MW117.17 g/mol
LogP1.67
Rot. Bonds1

About deuterio 2-methylprop-2-enoate;ethane

deuterio 2-methylprop-2-enoate;ethane (PubChem CID 174392552) has the molecular formula C6H12O2 and a molecular weight of 117.17 g/mol. Its IUPAC name is deuterio 2-methylprop-2-enoate;ethane.

Molecular Properties

Compound Namedeuterio 2-methylprop-2-enoate;ethane
PubChem CID174392552
Molecular FormulaC6H12O2
Molecular Weight117.17 g/mol
Exact Mass117.09
IUPAC Namedeuterio 2-methylprop-2-enoate;ethane
SMILESCC.[2H]OC(=O)C(=C)C
InChIInChI=1S/C4H6O2.C2H6/c1-3(2)4(5)6;1-2/h1H2,2H3,(H,5,6);1-2H3/i/hD
InChIKeyUFUMNUMPQLPSSE-DYCDLGHISA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
deuterio 2-iodoprop-2-enoate
CID 91016029
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
CID 131883821
CID 131883821
acetic acid;2-methylprop-2-enoic acid
CID 21426946
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
chromium;bis(2-methylprop-2-enoic acid);hydrate
CID 165107719
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536

Frequently Asked Questions

What is the IUPAC name of deuterio 2-methylprop-2-enoate;ethane?
The IUPAC name of deuterio 2-methylprop-2-enoate;ethane (CID 174392552) is deuterio 2-methylprop-2-enoate;ethane.
What is the SMILES notation for deuterio 2-methylprop-2-enoate;ethane?
The canonical SMILES for deuterio 2-methylprop-2-enoate;ethane is CC.[2H]OC(=O)C(=C)C.
What is the InChIKey of deuterio 2-methylprop-2-enoate;ethane?
The InChIKey is UFUMNUMPQLPSSE-DYCDLGHISA-N. The full InChI is InChI=1S/C4H6O2.C2H6/c1-3(2)4(5)6;1-2/h1H2,2H3,(H,5,6);1-2H3/i/hD.
What are the key properties of deuterio 2-methylprop-2-enoate;ethane?
deuterio 2-methylprop-2-enoate;ethane has a molecular weight of 117.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2-methylprop-2-enoate;ethane is sourced from PubChem (CID 174392552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).