2-chloro-5-ethyl-3-pentyloxane

C12H23ClO — CID 23124331

IUPAC2-chloro-5-ethyl-3-pentyloxane
SMILESCCCCCC1CC(CC)COC1Cl
InChIInChI=1S/C12H23ClO/c1-3-5-6-7-11-8-10(4-2)9-14-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeySAEFXHGLAGZFEF-UHFFFAOYSA-N
MW218.77 g/mol
LogP4.19
Rot. Bonds5

About 2-chloro-5-ethyl-3-pentyloxane

2-chloro-5-ethyl-3-pentyloxane (PubChem CID 23124331) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 2-chloro-5-ethyl-3-pentyloxane.

Molecular Properties

Compound Name2-chloro-5-ethyl-3-pentyloxane
PubChem CID23124331
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name2-chloro-5-ethyl-3-pentyloxane
SMILESCCCCCC1CC(CC)COC1Cl
InChIInChI=1S/C12H23ClO/c1-3-5-6-7-11-8-10(4-2)9-14-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeySAEFXHGLAGZFEF-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 54.19
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-5-ethyl-3-pentyloxane?
The IUPAC name of 2-chloro-5-ethyl-3-pentyloxane (CID 23124331) is 2-chloro-5-ethyl-3-pentyloxane.
What is the SMILES notation for 2-chloro-5-ethyl-3-pentyloxane?
The canonical SMILES for 2-chloro-5-ethyl-3-pentyloxane is CCCCCC1CC(CC)COC1Cl.
What is the InChIKey of 2-chloro-5-ethyl-3-pentyloxane?
The InChIKey is SAEFXHGLAGZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-3-5-6-7-11-8-10(4-2)9-14-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-chloro-5-ethyl-3-pentyloxane?
2-chloro-5-ethyl-3-pentyloxane has a molecular weight of 218.77 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-3-pentyloxane is sourced from PubChem (CID 23124331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).