(3S)-3-(dimethylamino)pent-4-yn-2-one

C7H11NO — CID 143630494

IUPAC(3S)-3-(dimethylamino)pent-4-yn-2-one
SMILESC#C[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C7H11NO/c1-5-7(6(2)9)8(3)4/h1,7H,2-4H3/t7-/m0/s1
InChIKeyQZEVMPVHHUUSJO-ZETCQYMHSA-N
MW125.17 g/mol
LogP0.14
Rot. Bonds2

About (3S)-3-(dimethylamino)pent-4-yn-2-one

(3S)-3-(dimethylamino)pent-4-yn-2-one (PubChem CID 143630494) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)pent-4-yn-2-one.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)pent-4-yn-2-one
PubChem CID143630494
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3S)-3-(dimethylamino)pent-4-yn-2-one
SMILESC#C[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C7H11NO/c1-5-7(6(2)9)8(3)4/h1,7H,2-4H3/t7-/m0/s1
InChIKeyQZEVMPVHHUUSJO-ZETCQYMHSA-N
XLogP0.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)pent-4-yn-2-one?
The IUPAC name of (3S)-3-(dimethylamino)pent-4-yn-2-one (CID 143630494) is (3S)-3-(dimethylamino)pent-4-yn-2-one.
What is the SMILES notation for (3S)-3-(dimethylamino)pent-4-yn-2-one?
The canonical SMILES for (3S)-3-(dimethylamino)pent-4-yn-2-one is C#C[C@@H](C(C)=O)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)pent-4-yn-2-one?
The InChIKey is QZEVMPVHHUUSJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO/c1-5-7(6(2)9)8(3)4/h1,7H,2-4H3/t7-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)pent-4-yn-2-one?
(3S)-3-(dimethylamino)pent-4-yn-2-one has a molecular weight of 125.17 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)pent-4-yn-2-one is sourced from PubChem (CID 143630494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).