2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane

C12H23ClO — CID 66343458

IUPAC2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane
SMILESCCCCCOC1CC(Cl)C1(C)CC
InChIInChI=1S/C12H23ClO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3
InChIKeyLSURZRLITZEVJJ-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane

2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane (PubChem CID 66343458) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane.

Molecular Properties

Compound Name2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane
PubChem CID66343458
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane
SMILESCCCCCOC1CC(Cl)C1(C)CC
InChIInChI=1S/C12H23ClO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3
InChIKeyLSURZRLITZEVJJ-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane?
The IUPAC name of 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane (CID 66343458) is 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane.
What is the SMILES notation for 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane?
The canonical SMILES for 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane is CCCCCOC1CC(Cl)C1(C)CC.
What is the InChIKey of 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane?
The InChIKey is LSURZRLITZEVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane?
2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane has a molecular weight of 218.77 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-1-methyl-4-pentoxycyclobutane is sourced from PubChem (CID 66343458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).