(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one

C23H36O3 — CID 10440250

IUPAC(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
SMILESCCCCCCCCCCOc1ccc(CC/C(C(C)=O)=C(\C)O)cc1
InChIInChI=1S/C23H36O3/c1-4-5-6-7-8-9-10-11-18-26-22-15-12-21(13-16-22)14-17-23(19(2)24)20(3)25/h12-13,15-16,24H,4-11,14,17-18H2,1-3H3/b23-19-
InChIKeyFJKSFMINBBDSED-NMWGTECJSA-N
MW360.54 g/mol
LogP6.56
Rot. Bonds14

About (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one

(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one (PubChem CID 10440250) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
PubChem CID10440250
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
SMILESCCCCCCCCCCOc1ccc(CC/C(C(C)=O)=C(\C)O)cc1
InChIInChI=1S/C23H36O3/c1-4-5-6-7-8-9-10-11-18-26-22-15-12-21(13-16-22)14-17-23(19(2)24)20(3)25/h12-13,15-16,24H,4-11,14,17-18H2,1-3H3/b23-19-
InChIKeyFJKSFMINBBDSED-NMWGTECJSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
6-(4-butylphenoxy)hexan-2-one
CID 115492852
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-(4-nonylphenoxy)butanoate
CID 22965467

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one (CID 10440250) is (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one is CCCCCCCCCCOc1ccc(CC/C(C(C)=O)=C(\C)O)cc1.
What is the InChIKey of (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is FJKSFMINBBDSED-NMWGTECJSA-N. The full InChI is InChI=1S/C23H36O3/c1-4-5-6-7-8-9-10-11-18-26-22-15-12-21(13-16-22)14-17-23(19(2)24)20(3)25/h12-13,15-16,24H,4-11,14,17-18H2,1-3H3/b23-19-.
What are the key properties of (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one?
(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 360.54 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 10440250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).