1-deuteriobut-3-yn-1-one

C4H4O — CID 58696461

IUPAC1-deuteriobut-3-yn-1-one
SMILES[2H]C(=O)CC#C
InChIInChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2/i4D
InChIKeyOGQNOIVDVXRWRE-QYKNYGDISA-N
MW69.08 g/mol
LogP0.21
Rot. Bonds1

About 1-deuteriobut-3-yn-1-one

1-deuteriobut-3-yn-1-one (PubChem CID 58696461) has the molecular formula C4H4O and a molecular weight of 69.08 g/mol. Its IUPAC name is 1-deuteriobut-3-yn-1-one.

Molecular Properties

Compound Name1-deuteriobut-3-yn-1-one
PubChem CID58696461
Molecular FormulaC4H4O
Molecular Weight69.08 g/mol
Exact Mass69.03
IUPAC Name1-deuteriobut-3-yn-1-one
SMILES[2H]C(=O)CC#C
InChIInChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2/i4D
InChIKeyOGQNOIVDVXRWRE-QYKNYGDISA-N
XLogP0.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.08
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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carbonic acid;pent-1-en-4-yne
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2-methylhex-2-en-5-yn-1-amine
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N,N-bis(prop-2-ynyl)formamide
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2-methylpent-4-ynal
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CID 153412354
CID 153412354
2-deuteriobut-1-en-3-yne
CID 56648350
(2S)-2-methylhex-5-ynal
CID 58067912
N-methyloct-4-en-7-ynamide
CID 175936352
methyl (Z)-oct-4-en-7-ynoate
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N-methylhept-3-en-6-yn-1-amine
CID 79593161

Frequently Asked Questions

What is the IUPAC name of 1-deuteriobut-3-yn-1-one?
The IUPAC name of 1-deuteriobut-3-yn-1-one (CID 58696461) is 1-deuteriobut-3-yn-1-one.
What is the SMILES notation for 1-deuteriobut-3-yn-1-one?
The canonical SMILES for 1-deuteriobut-3-yn-1-one is [2H]C(=O)CC#C.
What is the InChIKey of 1-deuteriobut-3-yn-1-one?
The InChIKey is OGQNOIVDVXRWRE-QYKNYGDISA-N. The full InChI is InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2/i4D.
What are the key properties of 1-deuteriobut-3-yn-1-one?
1-deuteriobut-3-yn-1-one has a molecular weight of 69.08 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriobut-3-yn-1-one is sourced from PubChem (CID 58696461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).