3-[(4-chlorophenyl)methyl]oxan-4-ol

C12H15ClO2 — CID 71649863

IUPAC3-[(4-chlorophenyl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10,12,14H,5-8H2
InChIKeyMRMDGCNXLFLUKH-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.28
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]oxan-4-ol

3-[(4-chlorophenyl)methyl]oxan-4-ol (PubChem CID 71649863) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]oxan-4-ol
PubChem CID71649863
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-[(4-chlorophenyl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10,12,14H,5-8H2
InChIKeyMRMDGCNXLFLUKH-UHFFFAOYSA-N
XLogP2.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]oxan-4-ol?
The IUPAC name of 3-[(4-chlorophenyl)methyl]oxan-4-ol (CID 71649863) is 3-[(4-chlorophenyl)methyl]oxan-4-ol.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]oxan-4-ol?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]oxan-4-ol is OC1CCOCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]oxan-4-ol?
The InChIKey is MRMDGCNXLFLUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10,12,14H,5-8H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]oxan-4-ol?
3-[(4-chlorophenyl)methyl]oxan-4-ol has a molecular weight of 226.70 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]oxan-4-ol is sourced from PubChem (CID 71649863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).