pentan-2-yl carbonochloridate

C6H11ClO2 — CID 13292915

IUPACpentan-2-yl carbonochloridate
SMILESCCCC(C)OC(=O)Cl
InChIInChI=1S/C6H11ClO2/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyINRLJBWVFTYXDX-UHFFFAOYSA-N
MW150.60 g/mol
LogP2.55
Rot. Bonds3

About pentan-2-yl carbonochloridate

pentan-2-yl carbonochloridate (PubChem CID 13292915) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is pentan-2-yl carbonochloridate.

Molecular Properties

Compound Namepentan-2-yl carbonochloridate
PubChem CID13292915
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Namepentan-2-yl carbonochloridate
SMILESCCCC(C)OC(=O)Cl
InChIInChI=1S/C6H11ClO2/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyINRLJBWVFTYXDX-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 52.55
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

Isopropyl chloroformate
CID 7917
Butyl chloroformate
CID 61140
sec-Butyl chloroformate
CID 11829505
Pentyl chloroformate
CID 69489
Cyclopentyl chloroformate
CID 2735892
3-Methoxybutyl carbonochloridate
CID 3018564
Pentan-3-yl carbonochloridate
CID 13292916
1-Methoxypropan-2-yl chloroformate
CID 13305546
1,3-Dimethylbutyl chloroformate
CID 3019573
Chlorocarbonic acid-(-)(r)-s-butyl ester
CID 58138621
Chlorocarbonic acid-(1-methyl-pentyl ester)
CID 13292917
2-Methoxybutyl carbonochloridate
CID 19389173

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl carbonochloridate?
The IUPAC name of pentan-2-yl carbonochloridate (CID 13292915) is pentan-2-yl carbonochloridate.
What is the SMILES notation for pentan-2-yl carbonochloridate?
The canonical SMILES for pentan-2-yl carbonochloridate is CCCC(C)OC(=O)Cl.
What is the InChIKey of pentan-2-yl carbonochloridate?
The InChIKey is INRLJBWVFTYXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl carbonochloridate?
pentan-2-yl carbonochloridate has a molecular weight of 150.60 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl carbonochloridate is sourced from PubChem (CID 13292915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).