4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane

C14H26O2 — CID 176603298

IUPAC4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
SMILESC/C=C/OCCCC1(CC)CCCOCC1
InChIInChI=1S/C14H26O2/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyCXROOFDVCOCGBQ-XCVCLJGOSA-N
MW226.36 g/mol
LogP3.91
Rot. Bonds6

About 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane (PubChem CID 176603298) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane.

Molecular Properties

Compound Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
PubChem CID176603298
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
SMILESC/C=C/OCCCC1(CC)CCCOCC1
InChIInChI=1S/C14H26O2/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyCXROOFDVCOCGBQ-XCVCLJGOSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.91
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 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane 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

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane
CID 176603191
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]oxane
CID 176603637
3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603938
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
CID 176604006
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176604031
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605273

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane (CID 176603298) is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane.
What is the SMILES notation for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The canonical SMILES for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane is C/C=C/OCCCC1(CC)CCCOCC1.
What is the InChIKey of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The InChIKey is CXROOFDVCOCGBQ-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+.
What are the key properties of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane?
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane has a molecular weight of 226.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane is sourced from PubChem (CID 176603298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).