(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one

C17H22O3 — CID 101251165

IUPAC(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1CCC/C=C\CC(CCOCc2ccccc2)O1
InChIInChI=1S/C17H22O3/c18-17-11-7-2-1-6-10-16(20-17)12-13-19-14-15-8-4-3-5-9-15/h1,3-6,8-9,16H,2,7,10-14H2/b6-1-
InChIKeyHYXJCDZMCBFFTB-BHQIHCQQSA-N
MW274.36 g/mol
LogP3.64
Rot. Bonds5

About (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one

(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 101251165) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID101251165
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1CCC/C=C\CC(CCOCc2ccccc2)O1
InChIInChI=1S/C17H22O3/c18-17-11-7-2-1-6-10-16(20-17)12-13-19-14-15-8-4-3-5-9-15/h1,3-6,8-9,16H,2,7,10-14H2/b6-1-
InChIKeyHYXJCDZMCBFFTB-BHQIHCQQSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 101251165) is (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one is O=C1CCC/C=C\CC(CCOCc2ccccc2)O1.
What is the InChIKey of (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is HYXJCDZMCBFFTB-BHQIHCQQSA-N. The full InChI is InChI=1S/C17H22O3/c18-17-11-7-2-1-6-10-16(20-17)12-13-19-14-15-8-4-3-5-9-15/h1,3-6,8-9,16H,2,7,10-14H2/b6-1-.
What are the key properties of (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 274.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 101251165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).