2-carbonochloridoyloxy-2-methylpentanoic acid

C7H11ClO4 — CID 57096722

IUPAC2-carbonochloridoyloxy-2-methylpentanoic acid
SMILESCCCC(C)(OC(=O)Cl)C(=O)O
InChIInChI=1S/C7H11ClO4/c1-3-4-7(2,5(9)10)12-6(8)11/h3-4H2,1-2H3,(H,9,10)
InChIKeyOJYIAATXBGOCSA-UHFFFAOYSA-N
MW194.61 g/mol
LogP2.01
Rot. Bonds4

About 2-carbonochloridoyloxy-2-methylpentanoic acid

2-carbonochloridoyloxy-2-methylpentanoic acid (PubChem CID 57096722) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 2-carbonochloridoyloxy-2-methylpentanoic acid.

Molecular Properties

Compound Name2-carbonochloridoyloxy-2-methylpentanoic acid
PubChem CID57096722
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name2-carbonochloridoyloxy-2-methylpentanoic acid
SMILESCCCC(C)(OC(=O)Cl)C(=O)O
InChIInChI=1S/C7H11ClO4/c1-3-4-7(2,5(9)10)12-6(8)11/h3-4H2,1-2H3,(H,9,10)
InChIKeyOJYIAATXBGOCSA-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl carbonochloridate
CID 15051328
2-but-3-enoxy-2-methylpentanoic acid
CID 114988966
2-methyl-2-(2,2,3,3-tetrafluoropropoxy)pentanoic acid
CID 114993097
3-methoxy-3-methylhexan-2-one
CID 83225432
2-(2-ethylhexoxy)-2-methylpentanoic acid
CID 114994394
2-chloropropan-2-yl carbonochloridate
CID 54538343
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189
2,2,3,3-tetrachlorohexanoic acid
CID 101280297
2-methoxy-2-methylpentanoic acid;propyl 2-methoxypropanoate
CID 175770765
2-(3,4-dimethylphenoxy)-2-methylpentanoic acid
CID 114992362
2-ethoxy-2-methylnonanoic acid
CID 78969453
oxalic acid;bis(propan-1-amine)
CID 173398819

Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyloxy-2-methylpentanoic acid?
The IUPAC name of 2-carbonochloridoyloxy-2-methylpentanoic acid (CID 57096722) is 2-carbonochloridoyloxy-2-methylpentanoic acid.
What is the SMILES notation for 2-carbonochloridoyloxy-2-methylpentanoic acid?
The canonical SMILES for 2-carbonochloridoyloxy-2-methylpentanoic acid is CCCC(C)(OC(=O)Cl)C(=O)O.
What is the InChIKey of 2-carbonochloridoyloxy-2-methylpentanoic acid?
The InChIKey is OJYIAATXBGOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-3-4-7(2,5(9)10)12-6(8)11/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-carbonochloridoyloxy-2-methylpentanoic acid?
2-carbonochloridoyloxy-2-methylpentanoic acid has a molecular weight of 194.61 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyloxy-2-methylpentanoic acid is sourced from PubChem (CID 57096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).