2-chloro-3-dodecyloxane

C17H33ClO — CID 23124409

IUPAC2-chloro-3-dodecyloxane
SMILESCCCCCCCCCCCCC1CCCOC1Cl
InChIInChI=1S/C17H33ClO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h16-17H,2-15H2,1H3
InChIKeyRGAXQVCSCIJXBJ-UHFFFAOYSA-N
MW288.90 g/mol
LogP6.29
Rot. Bonds11

About 2-chloro-3-dodecyloxane

2-chloro-3-dodecyloxane (PubChem CID 23124409) has the molecular formula C17H33ClO and a molecular weight of 288.90 g/mol. Its IUPAC name is 2-chloro-3-dodecyloxane.

Molecular Properties

Compound Name2-chloro-3-dodecyloxane
PubChem CID23124409
Molecular FormulaC17H33ClO
Molecular Weight288.90 g/mol
Exact Mass288.22
IUPAC Name2-chloro-3-dodecyloxane
SMILESCCCCCCCCCCCCC1CCCOC1Cl
InChIInChI=1S/C17H33ClO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h16-17H,2-15H2,1H3
InChIKeyRGAXQVCSCIJXBJ-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.90
LogP ≤ 56.29
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'}

Analyze 2-chloro-3-dodecyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3-dodecyloxane?
The IUPAC name of 2-chloro-3-dodecyloxane (CID 23124409) is 2-chloro-3-dodecyloxane.
What is the SMILES notation for 2-chloro-3-dodecyloxane?
The canonical SMILES for 2-chloro-3-dodecyloxane is CCCCCCCCCCCCC1CCCOC1Cl.
What is the InChIKey of 2-chloro-3-dodecyloxane?
The InChIKey is RGAXQVCSCIJXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h16-17H,2-15H2,1H3.
What are the key properties of 2-chloro-3-dodecyloxane?
2-chloro-3-dodecyloxane has a molecular weight of 288.90 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-dodecyloxane is sourced from PubChem (CID 23124409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).