3-[3-(cyclohexylidenemethoxy)propyl]oxepane

C16H28O2 — CID 176604034

IUPAC3-[3-(cyclohexylidenemethoxy)propyl]oxepane
SMILESC(OCCCC1CCCCOC1)=C1CCCCC1
InChIInChI=1S/C16H28O2/c1-2-7-15(8-3-1)13-18-12-6-10-16-9-4-5-11-17-14-16/h13,16H,1-12,14H2
InChIKeyVTJPHOIIQSXZFM-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.45
Rot. Bonds5

About 3-[3-(cyclohexylidenemethoxy)propyl]oxepane

3-[3-(cyclohexylidenemethoxy)propyl]oxepane (PubChem CID 176604034) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[3-(cyclohexylidenemethoxy)propyl]oxepane.

Molecular Properties

Compound Name3-[3-(cyclohexylidenemethoxy)propyl]oxepane
PubChem CID176604034
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-[3-(cyclohexylidenemethoxy)propyl]oxepane
SMILESC(OCCCC1CCCCOC1)=C1CCCCC1
InChIInChI=1S/C16H28O2/c1-2-7-15(8-3-1)13-18-12-6-10-16-9-4-5-11-17-14-16/h13,16H,1-12,14H2
InChIKeyVTJPHOIIQSXZFM-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.45
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'}

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Related Compounds

3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-[3-(Cyclopentylidenemethoxy)propyl]oxepane
CID 176605030
3-[2-(Cyclohexylidenemethoxy)ethyl]oxepane
CID 176605199
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethyloxepane
CID 176605236

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]oxepane?
The IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]oxepane (CID 176604034) is 3-[3-(cyclohexylidenemethoxy)propyl]oxepane.
What is the SMILES notation for 3-[3-(cyclohexylidenemethoxy)propyl]oxepane?
The canonical SMILES for 3-[3-(cyclohexylidenemethoxy)propyl]oxepane is C(OCCCC1CCCCOC1)=C1CCCCC1.
What is the InChIKey of 3-[3-(cyclohexylidenemethoxy)propyl]oxepane?
The InChIKey is VTJPHOIIQSXZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-7-15(8-3-1)13-18-12-6-10-16-9-4-5-11-17-14-16/h13,16H,1-12,14H2.
What are the key properties of 3-[3-(cyclohexylidenemethoxy)propyl]oxepane?
3-[3-(cyclohexylidenemethoxy)propyl]oxepane has a molecular weight of 252.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylidenemethoxy)propyl]oxepane is sourced from PubChem (CID 176604034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).