3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane

C18H32O2 — CID 176605236

IUPAC3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCOC1
InChIInChI=1S/C18H32O2/c1-2-18(11-6-7-13-20-16-18)12-8-14-19-15-17-9-4-3-5-10-17/h15H,2-14,16H2,1H3
InChIKeyKLYRBSDIOXMKDV-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.23
Rot. Bonds6

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

3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane (PubChem CID 176605236) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane.

Molecular Properties

Compound Name3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane
PubChem CID176605236
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCOC1
InChIInChI=1S/C18H32O2/c1-2-18(11-6-7-13-20-16-18)12-8-14-19-15-17-9-4-3-5-10-17/h15H,2-14,16H2,1H3
InChIKeyKLYRBSDIOXMKDV-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.23
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-[1-(Cyclohexylidenemethoxy)ethyl]-3-methyloxepane
CID 176603427
3-[3-(Cyclohexylidenemethoxy)propyl]oxepane
CID 176604034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane?
The IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane (CID 176605236) is 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane.
What is the SMILES notation for 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane?
The canonical SMILES for 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane is CCC1(CCCOC=C2CCCCC2)CCCCOC1.
What is the InChIKey of 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane?
The InChIKey is KLYRBSDIOXMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-18(11-6-7-13-20-16-18)12-8-14-19-15-17-9-4-3-5-10-17/h15H,2-14,16H2,1H3.
What are the key properties of 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane?
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane has a molecular weight of 280.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylidenemethoxy)propyl]-3-ethyloxepane is sourced from PubChem (CID 176605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).