[3-(chloromethoxy)-4-methylpentyl] acetate

C9H17ClO3 — CID 10058911

IUPAC[3-(chloromethoxy)-4-methylpentyl] acetate
SMILESCC(=O)OCCC(OCCl)C(C)C
InChIInChI=1S/C9H17ClO3/c1-7(2)9(13-6-10)4-5-12-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyBSIHREBWGRLFOG-UHFFFAOYSA-N
MW208.68 g/mol
LogP2.18
Rot. Bonds6

About [3-(chloromethoxy)-4-methylpentyl] acetate

[3-(chloromethoxy)-4-methylpentyl] acetate (PubChem CID 10058911) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is [3-(chloromethoxy)-4-methylpentyl] acetate.

Molecular Properties

Compound Name[3-(chloromethoxy)-4-methylpentyl] acetate
PubChem CID10058911
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Name[3-(chloromethoxy)-4-methylpentyl] acetate
SMILESCC(=O)OCCC(OCCl)C(C)C
InChIInChI=1S/C9H17ClO3/c1-7(2)9(13-6-10)4-5-12-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyBSIHREBWGRLFOG-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethoxy)-4-methylpentyl] acetate?
The IUPAC name of [3-(chloromethoxy)-4-methylpentyl] acetate (CID 10058911) is [3-(chloromethoxy)-4-methylpentyl] acetate.
What is the SMILES notation for [3-(chloromethoxy)-4-methylpentyl] acetate?
The canonical SMILES for [3-(chloromethoxy)-4-methylpentyl] acetate is CC(=O)OCCC(OCCl)C(C)C.
What is the InChIKey of [3-(chloromethoxy)-4-methylpentyl] acetate?
The InChIKey is BSIHREBWGRLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3/c1-7(2)9(13-6-10)4-5-12-8(3)11/h7,9H,4-6H2,1-3H3.
What are the key properties of [3-(chloromethoxy)-4-methylpentyl] acetate?
[3-(chloromethoxy)-4-methylpentyl] acetate has a molecular weight of 208.68 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethoxy)-4-methylpentyl] acetate is sourced from PubChem (CID 10058911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).