2-chloro-5-methyl-3-octadecyloxane

C24H47ClO — CID 23124394

IUPAC2-chloro-5-methyl-3-octadecyloxane
SMILESCCCCCCCCCCCCCCCCCCC1CC(C)COC1Cl
InChIInChI=1S/C24H47ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-22(2)21-26-24(23)25/h22-24H,3-21H2,1-2H3
InChIKeyHYCLLIOJODWIPI-UHFFFAOYSA-N
MW387.09 g/mol
LogP8.88
Rot. Bonds17

About 2-chloro-5-methyl-3-octadecyloxane

2-chloro-5-methyl-3-octadecyloxane (PubChem CID 23124394) has the molecular formula C24H47ClO and a molecular weight of 387.09 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-octadecyloxane.

Molecular Properties

Compound Name2-chloro-5-methyl-3-octadecyloxane
PubChem CID23124394
Molecular FormulaC24H47ClO
Molecular Weight387.09 g/mol
Exact Mass386.33
IUPAC Name2-chloro-5-methyl-3-octadecyloxane
SMILESCCCCCCCCCCCCCCCCCCC1CC(C)COC1Cl
InChIInChI=1S/C24H47ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-22(2)21-26-24(23)25/h22-24H,3-21H2,1-2H3
InChIKeyHYCLLIOJODWIPI-UHFFFAOYSA-N
XLogP8.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.09
LogP ≤ 58.88
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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Related Compounds

Pyran, 4-chloro-3-propyltetrahydro-
CID 141642
(2S,4R,6S)-4-chloro-2-cyclohexyl-6-(2-methylpropyl)oxane
CID 15605027
(2S,4S)-4-chloro-2-(2-methylpropyl)oxane
CID 44411545
(2R,4S,6S)-4-chloro-2-methyl-6-(2-methylpropyl)oxane
CID 44411648
(2R,6S)-4-chloro-2,6-bis(2-methylpropyl)oxane
CID 44411649
Pyran, 4-chloro-3-heptyltetrahydro-
CID 141641
4-Chloro-3-cyclohexyltetrahydropyran
CID 543344
2-Chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
CID 146324171
4-Chloro-3-n-hexyltetrahydropyran
CID 534582
13-Oxabicyclo[9.3.1]pentadecane, 15-chloro-
CID 534616
4-Chloro-3-n-butyltetrahydropyran
CID 543450
4-Chloro-3-nonyloxane
CID 13087293

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-3-octadecyloxane?
The IUPAC name of 2-chloro-5-methyl-3-octadecyloxane (CID 23124394) is 2-chloro-5-methyl-3-octadecyloxane.
What is the SMILES notation for 2-chloro-5-methyl-3-octadecyloxane?
The canonical SMILES for 2-chloro-5-methyl-3-octadecyloxane is CCCCCCCCCCCCCCCCCCC1CC(C)COC1Cl.
What is the InChIKey of 2-chloro-5-methyl-3-octadecyloxane?
The InChIKey is HYCLLIOJODWIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-22(2)21-26-24(23)25/h22-24H,3-21H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-3-octadecyloxane?
2-chloro-5-methyl-3-octadecyloxane has a molecular weight of 387.09 g/mol, XLogP of 8.88, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-3-octadecyloxane is sourced from PubChem (CID 23124394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).