4-(3-chloro-2-methyl-3-phenylpropyl)oxane

C15H21ClO — CID 104846457

IUPAC4-(3-chloro-2-methyl-3-phenylpropyl)oxane
SMILESCC(CC1CCOCC1)C(Cl)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-12(11-13-7-9-17-10-8-13)15(16)14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeyIGRPPUDZDOAPBB-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.42
Rot. Bonds4

About 4-(3-chloro-2-methyl-3-phenylpropyl)oxane

4-(3-chloro-2-methyl-3-phenylpropyl)oxane (PubChem CID 104846457) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-3-phenylpropyl)oxane.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-3-phenylpropyl)oxane
PubChem CID104846457
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name4-(3-chloro-2-methyl-3-phenylpropyl)oxane
SMILESCC(CC1CCOCC1)C(Cl)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-12(11-13-7-9-17-10-8-13)15(16)14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeyIGRPPUDZDOAPBB-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-3-phenylpropyl)oxane?
The IUPAC name of 4-(3-chloro-2-methyl-3-phenylpropyl)oxane (CID 104846457) is 4-(3-chloro-2-methyl-3-phenylpropyl)oxane.
What is the SMILES notation for 4-(3-chloro-2-methyl-3-phenylpropyl)oxane?
The canonical SMILES for 4-(3-chloro-2-methyl-3-phenylpropyl)oxane is CC(CC1CCOCC1)C(Cl)c1ccccc1.
What is the InChIKey of 4-(3-chloro-2-methyl-3-phenylpropyl)oxane?
The InChIKey is IGRPPUDZDOAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-12(11-13-7-9-17-10-8-13)15(16)14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3.
What are the key properties of 4-(3-chloro-2-methyl-3-phenylpropyl)oxane?
4-(3-chloro-2-methyl-3-phenylpropyl)oxane has a molecular weight of 252.78 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-3-phenylpropyl)oxane is sourced from PubChem (CID 104846457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).