chloro hexyl carbonate

C7H13ClO3 — CID 90046740

IUPACchloro hexyl carbonate
SMILESCCCCCCOC(=O)OCl
InChIInChI=1S/C7H13ClO3/c1-2-3-4-5-6-10-7(9)11-8/h2-6H2,1H3
InChIKeyTUSQEFMPKJOVKA-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.87
Rot. Bonds5

About chloro hexyl carbonate

chloro hexyl carbonate (PubChem CID 90046740) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is chloro hexyl carbonate.

Molecular Properties

Compound Namechloro hexyl carbonate
PubChem CID90046740
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Namechloro hexyl carbonate
SMILESCCCCCCOC(=O)OCl
InChIInChI=1S/C7H13ClO3/c1-2-3-4-5-6-10-7(9)11-8/h2-6H2,1H3
InChIKeyTUSQEFMPKJOVKA-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
hexoxycarbonyl hexyl carbonate
CID 18974231
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-hydroxyethyl nonyl carbonate
CID 87512716
azane;methyl tetradecyl carbonate
CID 118914581

Frequently Asked Questions

What is the IUPAC name of chloro hexyl carbonate?
The IUPAC name of chloro hexyl carbonate (CID 90046740) is chloro hexyl carbonate.
What is the SMILES notation for chloro hexyl carbonate?
The canonical SMILES for chloro hexyl carbonate is CCCCCCOC(=O)OCl.
What is the InChIKey of chloro hexyl carbonate?
The InChIKey is TUSQEFMPKJOVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-2-3-4-5-6-10-7(9)11-8/h2-6H2,1H3.
What are the key properties of chloro hexyl carbonate?
chloro hexyl carbonate has a molecular weight of 180.63 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro hexyl carbonate is sourced from PubChem (CID 90046740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).