6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid

C12H21NO4 — CID 106394786

IUPAC6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
SMILESC=CCCOCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-3-9-17-10-8-13-11(14)6-4-5-7-12(15)16/h2H,1,3-10H2,(H,13,14)(H,15,16)
InChIKeyAREWEGCSWGHEDW-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.34
Rot. Bonds11

About 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid

6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid (PubChem CID 106394786) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
PubChem CID106394786
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
SMILESC=CCCOCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-3-9-17-10-8-13-11(14)6-4-5-7-12(15)16/h2H,1,3-10H2,(H,13,14)(H,15,16)
InChIKeyAREWEGCSWGHEDW-UHFFFAOYSA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(2-but-3-enoxyethyl)heptanamide
CID 114183717
5-(2-but-3-enoxyethylamino)pentanoic acid
CID 106402163
4-but-3-enoxybutanoic acid
CID 10329531
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
4-amino-N-(2-but-3-enoxyethyl)-4-methylpentanamide
CID 106398026
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoic acid
CID 144843622

Frequently Asked Questions

What is the IUPAC name of 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid (CID 106394786) is 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid is C=CCCOCCNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid?
The InChIKey is AREWEGCSWGHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-9-17-10-8-13-11(14)6-4-5-7-12(15)16/h2H,1,3-10H2,(H,13,14)(H,15,16).
What are the key properties of 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid?
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid is sourced from PubChem (CID 106394786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).