2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one

C13H16O4 — CID 122419863

IUPAC2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
SMILESC=C(C)C(O)C(=O)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16O4/c1-9(2)12(15)13(16)10-3-5-11(6-4-10)17-8-7-14/h3-6,12,14-15H,1,7-8H2,2H3
InChIKeyZVCNNZQGEJMDGE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.18
Rot. Bonds6

About 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one

2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one (PubChem CID 122419863) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
PubChem CID122419863
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
SMILESC=C(C)C(O)C(=O)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16O4/c1-9(2)12(15)13(16)10-3-5-11(6-4-10)17-8-7-14/h3-6,12,14-15H,1,7-8H2,2H3
InChIKeyZVCNNZQGEJMDGE-UHFFFAOYSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
CID 70570069
CID 162335780
CID 162335780
2-[4-(1-bromo-2-methylprop-1-enyl)phenoxy]ethanol
CID 15122292
3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
CID 70468095
5-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylpentan-1-one
CID 169026151
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
2-bromo-1-[4-(2-fluoroethoxy)phenyl]propan-1-one
CID 102547206
2-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
4,4-bis[4-(2-hydroxyethoxy)phenyl]-2-methylidenepentanoic acid
CID 19746566
2-(4-butoxybenzoyl)propanedinitrile
CID 113225564

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one?
The IUPAC name of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one (CID 122419863) is 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one is C=C(C)C(O)C(=O)c1ccc(OCCO)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one?
The InChIKey is ZVCNNZQGEJMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)12(15)13(16)10-3-5-11(6-4-10)17-8-7-14/h3-6,12,14-15H,1,7-8H2,2H3.
What are the key properties of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one?
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 122419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).