ethyl 1,1,1-trichlorooctan-2-yl carbonate

C11H19Cl3O3 — CID 121219830

IUPACethyl 1,1,1-trichlorooctan-2-yl carbonate
SMILESCCCCCCC(OC(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3O3/c1-3-5-6-7-8-9(11(12,13)14)17-10(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyBXUQBIBKMJBXAE-UHFFFAOYSA-N
MW305.63 g/mol
LogP4.87
Rot. Bonds7

About ethyl 1,1,1-trichlorooctan-2-yl carbonate

ethyl 1,1,1-trichlorooctan-2-yl carbonate (PubChem CID 121219830) has the molecular formula C11H19Cl3O3 and a molecular weight of 305.63 g/mol. Its IUPAC name is ethyl 1,1,1-trichlorooctan-2-yl carbonate.

Molecular Properties

Compound Nameethyl 1,1,1-trichlorooctan-2-yl carbonate
PubChem CID121219830
Molecular FormulaC11H19Cl3O3
Molecular Weight305.63 g/mol
Exact Mass304.04
IUPAC Nameethyl 1,1,1-trichlorooctan-2-yl carbonate
SMILESCCCCCCC(OC(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3O3/c1-3-5-6-7-8-9(11(12,13)14)17-10(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyBXUQBIBKMJBXAE-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.63
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,1,1-trichlorooctan-2-yl carbonate
CID 20558388
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
ethyl oct-1-yn-3-yl carbonate
CID 15190953
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
CID 122517299
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
3,3-dimethylnonan-2-yl ethyl carbonate
CID 155451609
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl 2-ethyldocosanoate
CID 175304380
ethyl (2S,3S)-3-chloro-2-hydroxynonanoate
CID 10421641

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,1-trichlorooctan-2-yl carbonate?
The IUPAC name of ethyl 1,1,1-trichlorooctan-2-yl carbonate (CID 121219830) is ethyl 1,1,1-trichlorooctan-2-yl carbonate.
What is the SMILES notation for ethyl 1,1,1-trichlorooctan-2-yl carbonate?
The canonical SMILES for ethyl 1,1,1-trichlorooctan-2-yl carbonate is CCCCCCC(OC(=O)OCC)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 1,1,1-trichlorooctan-2-yl carbonate?
The InChIKey is BXUQBIBKMJBXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl3O3/c1-3-5-6-7-8-9(11(12,13)14)17-10(15)16-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 1,1,1-trichlorooctan-2-yl carbonate?
ethyl 1,1,1-trichlorooctan-2-yl carbonate has a molecular weight of 305.63 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,1-trichlorooctan-2-yl carbonate is sourced from PubChem (CID 121219830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).