6-chlorohex-1-yn-3-yl hydrogen carbonate

C7H9ClO3 — CID 150923892

IUPAC6-chlorohex-1-yn-3-yl hydrogen carbonate
SMILESC#CC(CCCCl)OC(=O)O
InChIInChI=1S/C7H9ClO3/c1-2-6(4-3-5-8)11-7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyLEPIVZDFYPZVMM-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.70
Rot. Bonds4

About 6-chlorohex-1-yn-3-yl hydrogen carbonate

6-chlorohex-1-yn-3-yl hydrogen carbonate (PubChem CID 150923892) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is 6-chlorohex-1-yn-3-yl hydrogen carbonate.

Molecular Properties

Compound Name6-chlorohex-1-yn-3-yl hydrogen carbonate
PubChem CID150923892
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name6-chlorohex-1-yn-3-yl hydrogen carbonate
SMILESC#CC(CCCCl)OC(=O)O
InChIInChI=1S/C7H9ClO3/c1-2-6(4-3-5-8)11-7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyLEPIVZDFYPZVMM-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-1-yn-3-yl hydrogen carbonate
CID 89437565
4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
CID 88616839
tert-butyl-[(3S)-6-chlorohex-1-yn-3-yl]oxy-dimethylsilane
CID 71503804
ethyl oct-1-yn-3-yl carbonate
CID 15190953
ethanol;1-iodoprop-2-ynyl hydrogen carbonate
CID 87902941
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
5-chloro-2-ethylpentanoic acid
CID 55301111
5-chloro-2-fluoropentanoic acid
CID 55302102
5-phenylpent-1-yn-3-yl acetate
CID 10035749
5-chloro-N-hex-1-yn-3-ylpentanamide
CID 106227479
azane;(1-cyano-2-hydroxyethyl) hydrogen carbonate
CID 173330746

Frequently Asked Questions

What is the IUPAC name of 6-chlorohex-1-yn-3-yl hydrogen carbonate?
The IUPAC name of 6-chlorohex-1-yn-3-yl hydrogen carbonate (CID 150923892) is 6-chlorohex-1-yn-3-yl hydrogen carbonate.
What is the SMILES notation for 6-chlorohex-1-yn-3-yl hydrogen carbonate?
The canonical SMILES for 6-chlorohex-1-yn-3-yl hydrogen carbonate is C#CC(CCCCl)OC(=O)O.
What is the InChIKey of 6-chlorohex-1-yn-3-yl hydrogen carbonate?
The InChIKey is LEPIVZDFYPZVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-2-6(4-3-5-8)11-7(9)10/h1,6H,3-5H2,(H,9,10).
What are the key properties of 6-chlorohex-1-yn-3-yl hydrogen carbonate?
6-chlorohex-1-yn-3-yl hydrogen carbonate has a molecular weight of 176.60 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohex-1-yn-3-yl hydrogen carbonate is sourced from PubChem (CID 150923892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).