3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one

C13H16O3 — CID 70468095

IUPAC3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
SMILESC=CC(C(C)=O)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16O3/c1-3-13(10(2)15)11-4-6-12(7-5-11)16-9-8-14/h3-7,13-14H,1,8-9H2,2H3
InChIKeyGXBOTCUZYAHGFZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.92
Rot. Bonds6

About 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one

3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one (PubChem CID 70468095) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
PubChem CID70468095
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
SMILESC=CC(C(C)=O)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16O3/c1-3-13(10(2)15)11-4-6-12(7-5-11)16-9-8-14/h3-7,13-14H,1,8-9H2,2H3
InChIKeyGXBOTCUZYAHGFZ-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)pent-4-en-2-one
CID 70534596
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
CID 70570069
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
CID 54106076
CID 162335780
CID 162335780
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
CID 122419863
(E,5S)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enamide
CID 23846706
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
CID 23846718
1-but-3-en-2-yl-4-(2-methoxyethoxy)benzene
CID 57090148
ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
CID 23760328
formic acid;2-phenoxyethanol
CID 71438669

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one?
The IUPAC name of 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one (CID 70468095) is 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one.
What is the SMILES notation for 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one?
The canonical SMILES for 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one is C=CC(C(C)=O)c1ccc(OCCO)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one?
The InChIKey is GXBOTCUZYAHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-13(10(2)15)11-4-6-12(7-5-11)16-9-8-14/h3-7,13-14H,1,8-9H2,2H3.
What are the key properties of 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one?
3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one is sourced from PubChem (CID 70468095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).