(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one

C12H19NO — CID 101245848

IUPAC(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one
SMILESCC#CN(CCCC)/C(C)=C\C(C)=O
InChIInChI=1S/C12H19NO/c1-5-7-9-13(8-6-2)11(3)10-12(4)14/h10H,5,7,9H2,1-4H3/b11-10-
InChIKeyMVVWBRUUKQQWJN-KHPPLWFESA-N
MW193.29 g/mol
LogP2.56
Rot. Bonds5

About (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one

(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one (PubChem CID 101245848) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one
PubChem CID101245848
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one
SMILESCC#CN(CCCC)/C(C)=C\C(C)=O
InChIInChI=1S/C12H19NO/c1-5-7-9-13(8-6-2)11(3)10-12(4)14/h10H,5,7,9H2,1-4H3/b11-10-
InChIKeyMVVWBRUUKQQWJN-KHPPLWFESA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one?
The IUPAC name of (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one (CID 101245848) is (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one is CC#CN(CCCC)/C(C)=C\C(C)=O.
What is the InChIKey of (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one?
The InChIKey is MVVWBRUUKQQWJN-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19NO/c1-5-7-9-13(8-6-2)11(3)10-12(4)14/h10H,5,7,9H2,1-4H3/b11-10-.
What are the key properties of (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one?
(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one is sourced from PubChem (CID 101245848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).