2-chloro-5-ethyl-3-octadecyloxane

C25H49ClO — CID 23124323

IUPAC2-chloro-5-ethyl-3-octadecyloxane
SMILESCCCCCCCCCCCCCCCCCCC1CC(CC)COC1Cl
InChIInChI=1S/C25H49ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23(4-2)22-27-25(24)26/h23-25H,3-22H2,1-2H3
InChIKeyVQPNALTZNWDHCH-UHFFFAOYSA-N
MW401.12 g/mol
LogP9.27
Rot. Bonds18

About 2-chloro-5-ethyl-3-octadecyloxane

2-chloro-5-ethyl-3-octadecyloxane (PubChem CID 23124323) has the molecular formula C25H49ClO and a molecular weight of 401.12 g/mol. Its IUPAC name is 2-chloro-5-ethyl-3-octadecyloxane.

Molecular Properties

Compound Name2-chloro-5-ethyl-3-octadecyloxane
PubChem CID23124323
Molecular FormulaC25H49ClO
Molecular Weight401.12 g/mol
Exact Mass400.35
IUPAC Name2-chloro-5-ethyl-3-octadecyloxane
SMILESCCCCCCCCCCCCCCCCCCC1CC(CC)COC1Cl
InChIInChI=1S/C25H49ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23(4-2)22-27-25(24)26/h23-25H,3-22H2,1-2H3
InChIKeyVQPNALTZNWDHCH-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 59.27
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-octadecyloxane?
The IUPAC name of 2-chloro-5-ethyl-3-octadecyloxane (CID 23124323) is 2-chloro-5-ethyl-3-octadecyloxane.
What is the SMILES notation for 2-chloro-5-ethyl-3-octadecyloxane?
The canonical SMILES for 2-chloro-5-ethyl-3-octadecyloxane is CCCCCCCCCCCCCCCCCCC1CC(CC)COC1Cl.
What is the InChIKey of 2-chloro-5-ethyl-3-octadecyloxane?
The InChIKey is VQPNALTZNWDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23(4-2)22-27-25(24)26/h23-25H,3-22H2,1-2H3.
What are the key properties of 2-chloro-5-ethyl-3-octadecyloxane?
2-chloro-5-ethyl-3-octadecyloxane has a molecular weight of 401.12 g/mol, XLogP of 9.27, 18 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-octadecyloxane is sourced from PubChem (CID 23124323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).