2-butyl-4-chloro-6-phenyloxane

C15H21ClO — CID 101188329

IUPAC2-butyl-4-chloro-6-phenyloxane
SMILESCCCCC1CC(Cl)CC(c2ccccc2)O1
InChIInChI=1S/C15H21ClO/c1-2-3-9-14-10-13(16)11-15(17-14)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3
InChIKeyIDKLDKRXLHJVRV-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.70
Rot. Bonds4

About 2-butyl-4-chloro-6-phenyloxane

2-butyl-4-chloro-6-phenyloxane (PubChem CID 101188329) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2-butyl-4-chloro-6-phenyloxane.

Molecular Properties

Compound Name2-butyl-4-chloro-6-phenyloxane
PubChem CID101188329
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2-butyl-4-chloro-6-phenyloxane
SMILESCCCCC1CC(Cl)CC(c2ccccc2)O1
InChIInChI=1S/C15H21ClO/c1-2-3-9-14-10-13(16)11-15(17-14)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3
InChIKeyIDKLDKRXLHJVRV-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-2-butyl-6-phenyloxane
CID 131845672
butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate
CID 102148590
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
CID 10989878
CID 102011532
CID 102011532
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane
CID 15865907
2-(4-methylphenyl)-6-pentyloxan-4-ol
CID 101106475
(2S,5R)-2-ethyl-5-phenyloxolane
CID 102280065
(3R,5S)-5-butyl-2,3-diphenyl-1,2-oxazolidine
CID 125473975
2,4-diethyl-6-phenyl-1,3-dioxane
CID 71439891
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-6-phenyloxane?
The IUPAC name of 2-butyl-4-chloro-6-phenyloxane (CID 101188329) is 2-butyl-4-chloro-6-phenyloxane.
What is the SMILES notation for 2-butyl-4-chloro-6-phenyloxane?
The canonical SMILES for 2-butyl-4-chloro-6-phenyloxane is CCCCC1CC(Cl)CC(c2ccccc2)O1.
What is the InChIKey of 2-butyl-4-chloro-6-phenyloxane?
The InChIKey is IDKLDKRXLHJVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-3-9-14-10-13(16)11-15(17-14)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3.
What are the key properties of 2-butyl-4-chloro-6-phenyloxane?
2-butyl-4-chloro-6-phenyloxane has a molecular weight of 252.78 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-6-phenyloxane is sourced from PubChem (CID 101188329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).