methyl 1,1,1-trichlorooctan-2-yl carbonate

C10H17Cl3O3 — CID 20558388

IUPACmethyl 1,1,1-trichlorooctan-2-yl carbonate
SMILESCCCCCCC(OC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3O3/c1-3-4-5-6-7-8(10(11,12)13)16-9(14)15-2/h8H,3-7H2,1-2H3
InChIKeyZPDIVJBYDYEDMA-UHFFFAOYSA-N
MW291.60 g/mol
LogP4.48
Rot. Bonds6

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

methyl 1,1,1-trichlorooctan-2-yl carbonate (PubChem CID 20558388) has the molecular formula C10H17Cl3O3 and a molecular weight of 291.60 g/mol. Its IUPAC name is methyl 1,1,1-trichlorooctan-2-yl carbonate.

Molecular Properties

Compound Namemethyl 1,1,1-trichlorooctan-2-yl carbonate
PubChem CID20558388
Molecular FormulaC10H17Cl3O3
Molecular Weight291.60 g/mol
Exact Mass290.02
IUPAC Namemethyl 1,1,1-trichlorooctan-2-yl carbonate
SMILESCCCCCCC(OC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3O3/c1-3-4-5-6-7-8(10(11,12)13)16-9(14)15-2/h8H,3-7H2,1-2H3
InChIKeyZPDIVJBYDYEDMA-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 54.48
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

ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
1-chlorooctyl methyl carbonate
CID 88749433
1-cyanoheptyl methyl carbonate
CID 10420302
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
methyl 11-chlorohexadecanoate
CID 13234969
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 12-chloroicosanoate
CID 100938376
methyl 13-chlorooctadecanoate
CID 13234952
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
bis(1-hydroxydodecyl) carbonate
CID 141306739
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,1-trichlorooctan-2-yl carbonate?
The IUPAC name of methyl 1,1,1-trichlorooctan-2-yl carbonate (CID 20558388) is methyl 1,1,1-trichlorooctan-2-yl carbonate.
What is the SMILES notation for methyl 1,1,1-trichlorooctan-2-yl carbonate?
The canonical SMILES for methyl 1,1,1-trichlorooctan-2-yl carbonate is CCCCCCC(OC(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 1,1,1-trichlorooctan-2-yl carbonate?
The InChIKey is ZPDIVJBYDYEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl3O3/c1-3-4-5-6-7-8(10(11,12)13)16-9(14)15-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1,1,1-trichlorooctan-2-yl carbonate?
methyl 1,1,1-trichlorooctan-2-yl carbonate has a molecular weight of 291.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,1-trichlorooctan-2-yl carbonate is sourced from PubChem (CID 20558388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).