1-[4-(1-ethoxyethoxy)butyl]cycloheptene

C15H28O2 — CID 139263565

IUPAC1-[4-(1-ethoxyethoxy)butyl]cycloheptene
SMILESCCOC(C)OCCCCC1=CCCCCC1
InChIInChI=1S/C15H28O2/c1-3-16-14(2)17-13-9-8-12-15-10-6-4-5-7-11-15/h10,14H,3-9,11-13H2,1-2H3
InChIKeyPNTBLUCCIRLDJR-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.45
Rot. Bonds8

About 1-[4-(1-ethoxyethoxy)butyl]cycloheptene

1-[4-(1-ethoxyethoxy)butyl]cycloheptene (PubChem CID 139263565) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[4-(1-ethoxyethoxy)butyl]cycloheptene.

Molecular Properties

Compound Name1-[4-(1-ethoxyethoxy)butyl]cycloheptene
PubChem CID139263565
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name1-[4-(1-ethoxyethoxy)butyl]cycloheptene
SMILESCCOC(C)OCCCCC1=CCCCCC1
InChIInChI=1S/C15H28O2/c1-3-16-14(2)17-13-9-8-12-15-10-6-4-5-7-11-15/h10,14H,3-9,11-13H2,1-2H3
InChIKeyPNTBLUCCIRLDJR-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethoxyethoxy)butyl]cycloheptene?
The IUPAC name of 1-[4-(1-ethoxyethoxy)butyl]cycloheptene (CID 139263565) is 1-[4-(1-ethoxyethoxy)butyl]cycloheptene.
What is the SMILES notation for 1-[4-(1-ethoxyethoxy)butyl]cycloheptene?
The canonical SMILES for 1-[4-(1-ethoxyethoxy)butyl]cycloheptene is CCOC(C)OCCCCC1=CCCCCC1.
What is the InChIKey of 1-[4-(1-ethoxyethoxy)butyl]cycloheptene?
The InChIKey is PNTBLUCCIRLDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-16-14(2)17-13-9-8-12-15-10-6-4-5-7-11-15/h10,14H,3-9,11-13H2,1-2H3.
What are the key properties of 1-[4-(1-ethoxyethoxy)butyl]cycloheptene?
1-[4-(1-ethoxyethoxy)butyl]cycloheptene has a molecular weight of 240.39 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethoxyethoxy)butyl]cycloheptene is sourced from PubChem (CID 139263565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).