3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane

C16H28O2 — CID 176603427

IUPAC3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane
SMILESCC(OC=C1CCCCC1)C1(C)CCCCOC1
InChIInChI=1S/C16H28O2/c1-14(16(2)10-6-7-11-17-13-16)18-12-15-8-4-3-5-9-15/h12,14H,3-11,13H2,1-2H3
InChIKeySGAZKIPJOIJPNX-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.45
Rot. Bonds3

About 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane

3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane (PubChem CID 176603427) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane.

Molecular Properties

Compound Name3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane
PubChem CID176603427
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane
SMILESCC(OC=C1CCCCC1)C1(C)CCCCOC1
InChIInChI=1S/C16H28O2/c1-14(16(2)10-6-7-11-17-13-16)18-12-15-8-4-3-5-9-15/h12,14H,3-11,13H2,1-2H3
InChIKeySGAZKIPJOIJPNX-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyloxepane
CID 176603114
3-(Cyclohexylidenemethoxymethyl)-3-methyloxepane
CID 176604640
3-[1-(Cyclopentylidenemethoxy)ethyl]oxepane
CID 176604873
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethyloxepane
CID 176605236

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane?
The IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane (CID 176603427) is 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane.
What is the SMILES notation for 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane?
The canonical SMILES for 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane is CC(OC=C1CCCCC1)C1(C)CCCCOC1.
What is the InChIKey of 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane?
The InChIKey is SGAZKIPJOIJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(16(2)10-6-7-11-17-13-16)18-12-15-8-4-3-5-9-15/h12,14H,3-11,13H2,1-2H3.
What are the key properties of 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane?
3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane has a molecular weight of 252.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylidenemethoxy)ethyl]-3-methyloxepane is sourced from PubChem (CID 176603427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).