1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane

C12H25ClO2 — CID 19985360

IUPAC1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane
SMILESCCOCC(CCl)(COCC)CC(C)C
InChIInChI=1S/C12H25ClO2/c1-5-14-9-12(8-13,7-11(3)4)10-15-6-2/h11H,5-10H2,1-4H3
InChIKeyXBVUENJQOMLBIX-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.33
Rot. Bonds9

About 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane

1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane (PubChem CID 19985360) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane.

Molecular Properties

Compound Name1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane
PubChem CID19985360
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane
SMILESCCOCC(CCl)(COCC)CC(C)C
InChIInChI=1S/C12H25ClO2/c1-5-14-9-12(8-13,7-11(3)4)10-15-6-2/h11H,5-10H2,1-4H3
InChIKeyXBVUENJQOMLBIX-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.33
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 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane?
The IUPAC name of 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane (CID 19985360) is 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane.
What is the SMILES notation for 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane?
The canonical SMILES for 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane is CCOCC(CCl)(COCC)CC(C)C.
What is the InChIKey of 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane?
The InChIKey is XBVUENJQOMLBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-5-14-9-12(8-13,7-11(3)4)10-15-6-2/h11H,5-10H2,1-4H3.
What are the key properties of 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane?
1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane has a molecular weight of 236.78 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-bis(ethoxymethyl)-4-methylpentane is sourced from PubChem (CID 19985360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).