1-deuterio-2-methylidenebutan-1-one

C5H8O — CID 167575633

IUPAC1-deuterio-2-methylidenebutan-1-one
SMILES[2H]C(=O)C(=C)CC
InChIInChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3/i4D
InChIKeyGMLDCZYTIPCVMO-QYKNYGDISA-N
MW85.12 g/mol
LogP1.15
Rot. Bonds2

About 1-deuterio-2-methylidenebutan-1-one

1-deuterio-2-methylidenebutan-1-one (PubChem CID 167575633) has the molecular formula C5H8O and a molecular weight of 85.12 g/mol. Its IUPAC name is 1-deuterio-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-deuterio-2-methylidenebutan-1-one
PubChem CID167575633
Molecular FormulaC5H8O
Molecular Weight85.12 g/mol
Exact Mass85.06
IUPAC Name1-deuterio-2-methylidenebutan-1-one
SMILES[2H]C(=O)C(=C)CC
InChIInChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3/i4D
InChIKeyGMLDCZYTIPCVMO-QYKNYGDISA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methacrolein
CID 6562
Ethylacrolein
CID 70203
2-Butenal, 2-ethyl-
CID 5362897
2-Methylenehexanal
CID 70612
3-Methyl-2-methylenebutyraldehyde
CID 78131
3-Methyl-3-butenal
CID 11622328
2-Methylenepentanal
CID 70609
2-Ethyl-but-2-enal
CID 29773
3,3-Dimethyl-2-methylidenebutanal
CID 10909525
2-Methylene-4-pentenal
CID 534293
2-Pentenal, 2-ethyl-
CID 5364439
2-Ethyl-2-pentenal
CID 543313

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-methylidenebutan-1-one?
The IUPAC name of 1-deuterio-2-methylidenebutan-1-one (CID 167575633) is 1-deuterio-2-methylidenebutan-1-one.
What is the SMILES notation for 1-deuterio-2-methylidenebutan-1-one?
The canonical SMILES for 1-deuterio-2-methylidenebutan-1-one is [2H]C(=O)C(=C)CC.
What is the InChIKey of 1-deuterio-2-methylidenebutan-1-one?
The InChIKey is GMLDCZYTIPCVMO-QYKNYGDISA-N. The full InChI is InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3/i4D.
What are the key properties of 1-deuterio-2-methylidenebutan-1-one?
1-deuterio-2-methylidenebutan-1-one has a molecular weight of 85.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-methylidenebutan-1-one is sourced from PubChem (CID 167575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).