2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane

C21H32O2 — CID 176604181

IUPAC2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
SMILESCCC1(CCCO/C=C(/C)c2ccccc2)CCCCCCO1
InChIInChI=1S/C21H32O2/c1-3-21(14-9-4-5-10-17-23-21)15-11-16-22-18-19(2)20-12-7-6-8-13-20/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/b19-18-
InChIKeyOUTRNEHRCDVBDE-HNENSFHCSA-N
MW316.48 g/mol
LogP5.97
Rot. Bonds7

About 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane

2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane (PubChem CID 176604181) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
PubChem CID176604181
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
SMILESCCC1(CCCO/C=C(/C)c2ccccc2)CCCCCCO1
InChIInChI=1S/C21H32O2/c1-3-21(14-9-4-5-10-17-23-21)15-11-16-22-18-19(2)20-12-7-6-8-13-20/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/b19-18-
InChIKeyOUTRNEHRCDVBDE-HNENSFHCSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane with MolForge

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

Launch Full Analysis

Related Compounds

3-ethyl-3-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxane
CID 176602992
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
CID 176604237
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
1-[(E)-1-hexoxyprop-1-en-2-yl]-4-methylbenzene
CID 146277990
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
CID 176603526
4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
CID 176603308
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
2-ethyl-2-(2-methylprop-1-enoxymethyl)oxane
CID 176604881
2-butyl-2-ethyloxolane;methane
CID 159867268
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
1-[1-(4-methoxybutoxy)prop-1-en-2-yl]-3-(1-propoxyprop-1-en-2-yl)benzene
CID 163402470

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane?
The IUPAC name of 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane (CID 176604181) is 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane.
What is the SMILES notation for 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane?
The canonical SMILES for 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane is CCC1(CCCO/C=C(/C)c2ccccc2)CCCCCCO1.
What is the InChIKey of 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane?
The InChIKey is OUTRNEHRCDVBDE-HNENSFHCSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-21(14-9-4-5-10-17-23-21)15-11-16-22-18-19(2)20-12-7-6-8-13-20/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/b19-18-.
What are the key properties of 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane?
2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane has a molecular weight of 316.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane is sourced from PubChem (CID 176604181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).