2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane

C18H27ClO — CID 81327689

IUPAC2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
SMILESCC1CCC(C(Cl)c2ccc(C(C)C)cc2C(C)C)O1
InChIInChI=1S/C18H27ClO/c1-11(2)14-7-8-15(16(10-14)12(3)4)18(19)17-9-6-13(5)20-17/h7-8,10-13,17-18H,6,9H2,1-5H3
InChIKeyOYFRMUYLIRTUQN-UHFFFAOYSA-N
MW294.87 g/mol
LogP5.78
Rot. Bonds4

About 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane

2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane (PubChem CID 81327689) has the molecular formula C18H27ClO and a molecular weight of 294.87 g/mol. Its IUPAC name is 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
PubChem CID81327689
Molecular FormulaC18H27ClO
Molecular Weight294.87 g/mol
Exact Mass294.18
IUPAC Name2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
SMILESCC1CCC(C(Cl)c2ccc(C(C)C)cc2C(C)C)O1
InChIInChI=1S/C18H27ClO/c1-11(2)14-7-8-15(16(10-14)12(3)4)18(19)17-9-6-13(5)20-17/h7-8,10-13,17-18H,6,9H2,1-5H3
InChIKeyOYFRMUYLIRTUQN-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.87
LogP ≤ 55.78
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 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane?
The IUPAC name of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane (CID 81327689) is 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane.
What is the SMILES notation for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane?
The canonical SMILES for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane is CC1CCC(C(Cl)c2ccc(C(C)C)cc2C(C)C)O1.
What is the InChIKey of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane?
The InChIKey is OYFRMUYLIRTUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO/c1-11(2)14-7-8-15(16(10-14)12(3)4)18(19)17-9-6-13(5)20-17/h7-8,10-13,17-18H,6,9H2,1-5H3.
What are the key properties of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane?
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane has a molecular weight of 294.87 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane is sourced from PubChem (CID 81327689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).