deuterio 2-chloro-3-methylpentanoate

C6H11ClO2 — CID 139808655

IUPACdeuterio 2-chloro-3-methylpentanoate
SMILES[2H]OC(=O)C(Cl)C(C)CC
InChIInChI=1S/C6H11ClO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/i/hD
InChIKeyQMYSXXQDOZTXAE-DYCDLGHISA-N
MW151.61 g/mol
LogP1.72
Rot. Bonds3

About deuterio 2-chloro-3-methylpentanoate

deuterio 2-chloro-3-methylpentanoate (PubChem CID 139808655) has the molecular formula C6H11ClO2 and a molecular weight of 151.61 g/mol. Its IUPAC name is deuterio 2-chloro-3-methylpentanoate.

Molecular Properties

Compound Namedeuterio 2-chloro-3-methylpentanoate
PubChem CID139808655
Molecular FormulaC6H11ClO2
Molecular Weight151.61 g/mol
Exact Mass151.05
IUPAC Namedeuterio 2-chloro-3-methylpentanoate
SMILES[2H]OC(=O)C(Cl)C(C)CC
InChIInChI=1S/C6H11ClO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/i/hD
InChIKeyQMYSXXQDOZTXAE-DYCDLGHISA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.61
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 deuterio 2-chloro-3-methylpentanoate?
The IUPAC name of deuterio 2-chloro-3-methylpentanoate (CID 139808655) is deuterio 2-chloro-3-methylpentanoate.
What is the SMILES notation for deuterio 2-chloro-3-methylpentanoate?
The canonical SMILES for deuterio 2-chloro-3-methylpentanoate is [2H]OC(=O)C(Cl)C(C)CC.
What is the InChIKey of deuterio 2-chloro-3-methylpentanoate?
The InChIKey is QMYSXXQDOZTXAE-DYCDLGHISA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/i/hD.
What are the key properties of deuterio 2-chloro-3-methylpentanoate?
deuterio 2-chloro-3-methylpentanoate has a molecular weight of 151.61 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2-chloro-3-methylpentanoate is sourced from PubChem (CID 139808655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).