3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane

C14H29ClO — CID 123851489

IUPAC3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane
SMILESCCC(C)(C)OCC(C)(C)C(CCl)C(C)C
InChIInChI=1S/C14H29ClO/c1-8-14(6,7)16-10-13(4,5)12(9-15)11(2)3/h11-12H,8-10H2,1-7H3
InChIKeyKIYDYLNLMPUERX-UHFFFAOYSA-N
MW248.84 g/mol
LogP4.73
Rot. Bonds7

About 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane

3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane (PubChem CID 123851489) has the molecular formula C14H29ClO and a molecular weight of 248.84 g/mol. Its IUPAC name is 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane.

Molecular Properties

Compound Name3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane
PubChem CID123851489
Molecular FormulaC14H29ClO
Molecular Weight248.84 g/mol
Exact Mass248.19
IUPAC Name3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane
SMILESCCC(C)(C)OCC(C)(C)C(CCl)C(C)C
InChIInChI=1S/C14H29ClO/c1-8-14(6,7)16-10-13(4,5)12(9-15)11(2)3/h11-12H,8-10H2,1-7H3
InChIKeyKIYDYLNLMPUERX-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.84
LogP ≤ 54.73
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 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane?
The IUPAC name of 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane (CID 123851489) is 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane.
What is the SMILES notation for 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane?
The canonical SMILES for 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane is CCC(C)(C)OCC(C)(C)C(CCl)C(C)C.
What is the InChIKey of 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane?
The InChIKey is KIYDYLNLMPUERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO/c1-8-14(6,7)16-10-13(4,5)12(9-15)11(2)3/h11-12H,8-10H2,1-7H3.
What are the key properties of 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane?
3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane has a molecular weight of 248.84 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane is sourced from PubChem (CID 123851489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).