5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane

C13H27ClO — CID 129235367

IUPAC5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane
SMILESCCC(CCl)C(C)CC(C)(C)OC(C)C
InChIInChI=1S/C13H27ClO/c1-7-12(9-14)11(4)8-13(5,6)15-10(2)3/h10-12H,7-9H2,1-6H3
InChIKeySPENOUQOWSRWCC-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.48
Rot. Bonds7

About 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane

5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane (PubChem CID 129235367) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane.

Molecular Properties

Compound Name5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane
PubChem CID129235367
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane
SMILESCCC(CCl)C(C)CC(C)(C)OC(C)C
InChIInChI=1S/C13H27ClO/c1-7-12(9-14)11(4)8-13(5,6)15-10(2)3/h10-12H,7-9H2,1-6H3
InChIKeySPENOUQOWSRWCC-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.48
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 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane?
The IUPAC name of 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane (CID 129235367) is 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane.
What is the SMILES notation for 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane?
The canonical SMILES for 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane is CCC(CCl)C(C)CC(C)(C)OC(C)C.
What is the InChIKey of 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane?
The InChIKey is SPENOUQOWSRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-7-12(9-14)11(4)8-13(5,6)15-10(2)3/h10-12H,7-9H2,1-6H3.
What are the key properties of 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane?
5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane has a molecular weight of 234.81 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,4-dimethyl-2-propan-2-yloxyheptane is sourced from PubChem (CID 129235367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).