2-butyl-4-[(3-chlorophenyl)methyl]oxolane

C15H21ClO — CID 166436789

IUPAC2-butyl-4-[(3-chlorophenyl)methyl]oxolane
SMILESCCCCC1CC(Cc2cccc(Cl)c2)CO1
InChIInChI=1S/C15H21ClO/c1-2-3-7-15-10-13(11-17-15)8-12-5-4-6-14(16)9-12/h4-6,9,13,15H,2-3,7-8,10-11H2,1H3
InChIKeyZKIAVMHCDOTCLR-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.48
Rot. Bonds5

About 2-butyl-4-[(3-chlorophenyl)methyl]oxolane

2-butyl-4-[(3-chlorophenyl)methyl]oxolane (PubChem CID 166436789) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2-butyl-4-[(3-chlorophenyl)methyl]oxolane.

Molecular Properties

Compound Name2-butyl-4-[(3-chlorophenyl)methyl]oxolane
PubChem CID166436789
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2-butyl-4-[(3-chlorophenyl)methyl]oxolane
SMILESCCCCC1CC(Cc2cccc(Cl)c2)CO1
InChIInChI=1S/C15H21ClO/c1-2-3-7-15-10-13(11-17-15)8-12-5-4-6-14(16)9-12/h4-6,9,13,15H,2-3,7-8,10-11H2,1H3
InChIKeyZKIAVMHCDOTCLR-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-chloro-3-octylbenzene
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2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(3-chlorophenyl)methyl]oxolane?
The IUPAC name of 2-butyl-4-[(3-chlorophenyl)methyl]oxolane (CID 166436789) is 2-butyl-4-[(3-chlorophenyl)methyl]oxolane.
What is the SMILES notation for 2-butyl-4-[(3-chlorophenyl)methyl]oxolane?
The canonical SMILES for 2-butyl-4-[(3-chlorophenyl)methyl]oxolane is CCCCC1CC(Cc2cccc(Cl)c2)CO1.
What is the InChIKey of 2-butyl-4-[(3-chlorophenyl)methyl]oxolane?
The InChIKey is ZKIAVMHCDOTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-3-7-15-10-13(11-17-15)8-12-5-4-6-14(16)9-12/h4-6,9,13,15H,2-3,7-8,10-11H2,1H3.
What are the key properties of 2-butyl-4-[(3-chlorophenyl)methyl]oxolane?
2-butyl-4-[(3-chlorophenyl)methyl]oxolane has a molecular weight of 252.78 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(3-chlorophenyl)methyl]oxolane is sourced from PubChem (CID 166436789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).