1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate

C14H25ClO4 — CID 91692878

IUPAC1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C14H25ClO4/c1-7-14(8-2,11(15)16)12(17)19-10(3)9-18-13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyUMZFDHWCGMNJNK-UHFFFAOYSA-N
MW292.80 g/mol
LogP3.31
Rot. Bonds7

About 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate

1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91692878) has the molecular formula C14H25ClO4 and a molecular weight of 292.80 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91692878
Molecular FormulaC14H25ClO4
Molecular Weight292.80 g/mol
Exact Mass292.14
IUPAC Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C14H25ClO4/c1-7-14(8-2,11(15)16)12(17)19-10(3)9-18-13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyUMZFDHWCGMNJNK-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate (CID 91692878) is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is UMZFDHWCGMNJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO4/c1-7-14(8-2,11(15)16)12(17)19-10(3)9-18-13(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate?
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 292.80 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91692878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).