1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one

C14H27NO3 — CID 123796766

IUPAC1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one
SMILESCC=C(C)C(=O)COCCOCCNC(C)CC
InChIInChI=1S/C14H27NO3/c1-5-12(3)14(16)11-18-10-9-17-8-7-15-13(4)6-2/h5,13,15H,6-11H2,1-4H3
InChIKeyJLRRWGPPLXNVGE-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.94
Rot. Bonds11

About 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one

1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one (PubChem CID 123796766) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one
PubChem CID123796766
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one
SMILESCC=C(C)C(=O)COCCOCCNC(C)CC
InChIInChI=1S/C14H27NO3/c1-5-12(3)14(16)11-18-10-9-17-8-7-15-13(4)6-2/h5,13,15H,6-11H2,1-4H3
InChIKeyJLRRWGPPLXNVGE-UHFFFAOYSA-N
XLogP1.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
CID 123997976
3-Methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one
CID 177135862

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one?
The IUPAC name of 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one (CID 123796766) is 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one.
What is the SMILES notation for 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one?
The canonical SMILES for 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one is CC=C(C)C(=O)COCCOCCNC(C)CC.
What is the InChIKey of 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one?
The InChIKey is JLRRWGPPLXNVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-12(3)14(16)11-18-10-9-17-8-7-15-13(4)6-2/h5,13,15H,6-11H2,1-4H3.
What are the key properties of 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one?
1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one has a molecular weight of 257.37 g/mol, XLogP of 1.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one is sourced from PubChem (CID 123796766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).