3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane

C11H23ClO2 — CID 19985349

IUPAC3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
SMILESCOCC(C)(COC)C(Cl)C(C)(C)C
InChIInChI=1S/C11H23ClO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3
InChIKeyKIXDNQJIHLYASL-UHFFFAOYSA-N
MW222.76 g/mol
LogP2.94
Rot. Bonds5

About 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane

3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane (PubChem CID 19985349) has the molecular formula C11H23ClO2 and a molecular weight of 222.76 g/mol. Its IUPAC name is 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane.

Molecular Properties

Compound Name3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
PubChem CID19985349
Molecular FormulaC11H23ClO2
Molecular Weight222.76 g/mol
Exact Mass222.14
IUPAC Name3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
SMILESCOCC(C)(COC)C(Cl)C(C)(C)C
InChIInChI=1S/C11H23ClO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3
InChIKeyKIXDNQJIHLYASL-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The IUPAC name of 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane (CID 19985349) is 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane.
What is the SMILES notation for 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The canonical SMILES for 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane is COCC(C)(COC)C(Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The InChIKey is KIXDNQJIHLYASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3.
What are the key properties of 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane has a molecular weight of 222.76 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane is sourced from PubChem (CID 19985349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).