1-(azocan-1-yl)-2-but-3-enoxypropan-1-one

C14H25NO2 — CID 86849553

IUPAC1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
SMILESC=CCCOC(C)C(=O)N1CCCCCCC1
InChIInChI=1S/C14H25NO2/c1-3-4-12-17-13(2)14(16)15-10-8-6-5-7-9-11-15/h3,13H,1,4-12H2,2H3
InChIKeyLHHWZXAGALNKCX-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.76
Rot. Bonds5

About 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one

1-(azocan-1-yl)-2-but-3-enoxypropan-1-one (PubChem CID 86849553) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
PubChem CID86849553
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
SMILESC=CCCOC(C)C(=O)N1CCCCCCC1
InChIInChI=1S/C14H25NO2/c1-3-4-12-17-13(2)14(16)15-10-8-6-5-7-9-11-15/h3,13H,1,4-12H2,2H3
InChIKeyLHHWZXAGALNKCX-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 86851050
(2R)-2-but-3-enoxy-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95348371
2-but-3-enoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119648320
1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
CID 119934596
1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 97233581
1-piperidin-1-yl-2-[2-(propylamino)ethoxy]propan-1-one
CID 55060507
2-[2-(ethylamino)ethoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 62338415
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119542361
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119542360
2-but-3-enoxypropanoic acid
CID 43128770
(2R)-1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 51943619
tert-butyl N-[[(3R)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169714

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one?
The IUPAC name of 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one (CID 86849553) is 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one is C=CCCOC(C)C(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one?
The InChIKey is LHHWZXAGALNKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-4-12-17-13(2)14(16)15-10-8-6-5-7-9-11-15/h3,13H,1,4-12H2,2H3.
What are the key properties of 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one?
1-(azocan-1-yl)-2-but-3-enoxypropan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-but-3-enoxypropan-1-one is sourced from PubChem (CID 86849553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).