3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one

C13H25NO2 — CID 142168866

IUPAC3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one
SMILESC=CCC(CCCNC(CC)CO)C(C)=O
InChIInChI=1S/C13H25NO2/c1-4-7-12(11(3)16)8-6-9-14-13(5-2)10-15/h4,12-15H,1,5-10H2,2-3H3
InChIKeyVYTXJWOMZMXBLF-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.91
Rot. Bonds10

About 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one

3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one (PubChem CID 142168866) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one.

Molecular Properties

Compound Name3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one
PubChem CID142168866
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one
SMILESC=CCC(CCCNC(CC)CO)C(C)=O
InChIInChI=1S/C13H25NO2/c1-4-7-12(11(3)16)8-6-9-14-13(5-2)10-15/h4,12-15H,1,5-10H2,2-3H3
InChIKeyVYTXJWOMZMXBLF-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.91
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

3-propylhex-5-en-2-one
CID 87772070
3-ethylhex-5-en-2-one
CID 58995117
3-(3-methoxypropyl)hex-5-en-2-one
CID 59857922
(2S)-2-ethyl-5-[[(2R)-1-hydroxybutan-2-yl]amino]pentan-1-ol;dihydrochloride
CID 169424210
(2S)-2-(pentylamino)butan-1-ol
CID 28724748
2-(decylamino)butan-1-ol
CID 60668820
N-[2-(hept-6-en-3-ylamino)ethyl]-2-methylpropanamide
CID 115706536
(3R)-3-(hydroxymethyl)-6-(methylamino)hexan-2-one
CID 59862123
2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
CID 87370763
(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
CID 103088479
3-(1-hydroxybutan-2-ylamino)propanamide
CID 43389836
3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
CID 90922271

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one?
The IUPAC name of 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one (CID 142168866) is 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one.
What is the SMILES notation for 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one?
The canonical SMILES for 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one is C=CCC(CCCNC(CC)CO)C(C)=O.
What is the InChIKey of 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one?
The InChIKey is VYTXJWOMZMXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-7-12(11(3)16)8-6-9-14-13(5-2)10-15/h4,12-15H,1,5-10H2,2-3H3.
What are the key properties of 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one?
3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one has a molecular weight of 227.35 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one is sourced from PubChem (CID 142168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).