2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride

C13H25ClO2 — CID 87163132

IUPAC2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride
SMILESCCOCC(C(=O)Cl)(C(C)C)C(C)(C)CC
InChIInChI=1S/C13H25ClO2/c1-7-12(5,6)13(10(3)4,11(14)15)9-16-8-2/h10H,7-9H2,1-6H3
InChIKeyMSKOZVSTSFKSBX-UHFFFAOYSA-N
MW248.79 g/mol
LogP3.87
Rot. Bonds7

About 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride

2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride (PubChem CID 87163132) has the molecular formula C13H25ClO2 and a molecular weight of 248.79 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride.

Molecular Properties

Compound Name2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride
PubChem CID87163132
Molecular FormulaC13H25ClO2
Molecular Weight248.79 g/mol
Exact Mass248.15
IUPAC Name2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride
SMILESCCOCC(C(=O)Cl)(C(C)C)C(C)(C)CC
InChIInChI=1S/C13H25ClO2/c1-7-12(5,6)13(10(3)4,11(14)15)9-16-8-2/h10H,7-9H2,1-6H3
InChIKeyMSKOZVSTSFKSBX-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride?
The IUPAC name of 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride (CID 87163132) is 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride.
What is the SMILES notation for 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride?
The canonical SMILES for 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride is CCOCC(C(=O)Cl)(C(C)C)C(C)(C)CC.
What is the InChIKey of 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride?
The InChIKey is MSKOZVSTSFKSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2/c1-7-12(5,6)13(10(3)4,11(14)15)9-16-8-2/h10H,7-9H2,1-6H3.
What are the key properties of 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride?
2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride has a molecular weight of 248.79 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-3,3-dimethyl-2-propan-2-ylpentanoyl chloride is sourced from PubChem (CID 87163132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).