but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol

C17H20O4 — CID 21238595

IUPACbut-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
SMILESC=CC(C)=O.OCC(O)COc1cccc2ccccc12
InChIInChI=1S/C13H14O3.C4H6O/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13;1-3-4(2)5/h1-7,11,14-15H,8-9H2;3H,1H2,2H3
InChIKeyRIHDISINANIKQC-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.33
Rot. Bonds5

About but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol

but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol (PubChem CID 21238595) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol.

Molecular Properties

Compound Namebut-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
PubChem CID21238595
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namebut-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
SMILESC=CC(C)=O.OCC(O)COc1cccc2ccccc12
InChIInChI=1S/C13H14O3.C4H6O/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13;1-3-4(2)5/h1-7,11,14-15H,8-9H2;3H,1H2,2H3
InChIKeyRIHDISINANIKQC-UHFFFAOYSA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-naphthalen-1-yloxypent-1-en-3-one
CID 70402211
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
N-(2-hydroxy-3-naphthalen-1-yloxypropyl)ethanethioamide
CID 134858225
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanal;propane
CID 155698850
1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
CID 13130644
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol?
The IUPAC name of but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol (CID 21238595) is but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol.
What is the SMILES notation for but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol?
The canonical SMILES for but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol is C=CC(C)=O.OCC(O)COc1cccc2ccccc12.
What is the InChIKey of but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol?
The InChIKey is RIHDISINANIKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C4H6O/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13;1-3-4(2)5/h1-7,11,14-15H,8-9H2;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol?
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol has a molecular weight of 288.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol is sourced from PubChem (CID 21238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).