[(2S)-4-methylpentan-2-yl] carbonochloridate

C7H13ClO2 — CID 92951159

IUPAC[(2S)-4-methylpentan-2-yl] carbonochloridate
SMILESCC(C)C[C@H](C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-5(2)4-6(3)10-7(8)9/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyDFDVWGPSPQCTBJ-LURJTMIESA-N
MW164.63 g/mol
LogP2.80
Rot. Bonds3

About [(2S)-4-methylpentan-2-yl] carbonochloridate

[(2S)-4-methylpentan-2-yl] carbonochloridate (PubChem CID 92951159) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is [(2S)-4-methylpentan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[(2S)-4-methylpentan-2-yl] carbonochloridate
PubChem CID92951159
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name[(2S)-4-methylpentan-2-yl] carbonochloridate
SMILESCC(C)C[C@H](C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-5(2)4-6(3)10-7(8)9/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyDFDVWGPSPQCTBJ-LURJTMIESA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbonochloridic acid, 3-methylbutyl ester
CID 12386845
Carbonochloridic acid, 2-methyl-1-(1-methylethyl)propyl ester
CID 11041290
2-Ethylbutyl carbonochloridate
CID 54412042
1,3-Dimethylbutyl chloroformate
CID 3019573
3-Methylbutan-2-yl chloroformate
CID 12601448
Pentan-2-yl carbonochloridate
CID 13292915
1-Cyclopropylethyl carbonochloridate
CID 13295034
2-Methylbutyl chloroformate
CID 13747576
[(2S)-2-methylbutyl] carbonochloridate
CID 13747577
2-Methylpentyl carbonochloridate
CID 19087989
2,4-Dimethylpentyl carbonochloridate
CID 53648817
2,6-Dimethylheptan-4-yl carbonochloridate
CID 54264830

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylpentan-2-yl] carbonochloridate?
The IUPAC name of [(2S)-4-methylpentan-2-yl] carbonochloridate (CID 92951159) is [(2S)-4-methylpentan-2-yl] carbonochloridate.
What is the SMILES notation for [(2S)-4-methylpentan-2-yl] carbonochloridate?
The canonical SMILES for [(2S)-4-methylpentan-2-yl] carbonochloridate is CC(C)C[C@H](C)OC(=O)Cl.
What is the InChIKey of [(2S)-4-methylpentan-2-yl] carbonochloridate?
The InChIKey is DFDVWGPSPQCTBJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13ClO2/c1-5(2)4-6(3)10-7(8)9/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of [(2S)-4-methylpentan-2-yl] carbonochloridate?
[(2S)-4-methylpentan-2-yl] carbonochloridate has a molecular weight of 164.63 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylpentan-2-yl] carbonochloridate is sourced from PubChem (CID 92951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).