1-chlorooctyl methyl carbonate

C10H19ClO3 — CID 88749433

IUPAC1-chlorooctyl methyl carbonate
SMILESCCCCCCCC(Cl)OC(=O)OC
InChIInChI=1S/C10H19ClO3/c1-3-4-5-6-7-8-9(11)14-10(12)13-2/h9H,3-8H2,1-2H3
InChIKeyANYAYSBLSNTWKN-UHFFFAOYSA-N
MW222.71 g/mol
LogP3.69
Rot. Bonds7

About 1-chlorooctyl methyl carbonate

1-chlorooctyl methyl carbonate (PubChem CID 88749433) has the molecular formula C10H19ClO3 and a molecular weight of 222.71 g/mol. Its IUPAC name is 1-chlorooctyl methyl carbonate.

Molecular Properties

Compound Name1-chlorooctyl methyl carbonate
PubChem CID88749433
Molecular FormulaC10H19ClO3
Molecular Weight222.71 g/mol
Exact Mass222.10
IUPAC Name1-chlorooctyl methyl carbonate
SMILESCCCCCCCC(Cl)OC(=O)OC
InChIInChI=1S/C10H19ClO3/c1-3-4-5-6-7-8-9(11)14-10(12)13-2/h9H,3-8H2,1-2H3
InChIKeyANYAYSBLSNTWKN-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.69
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
1-cyanoheptyl methyl carbonate
CID 10420302
bis(1-chloropentyl) dodecanedioate
CID 174646222
1-chlorohexadecyl cyclohexanecarboxylate
CID 172567002
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
methyl 12-chloroicosanoate
CID 100938376
methyl 13-chlorooctadecanoate
CID 13234952
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 11-chlorohexadecanoate
CID 13234969
1-chlorododecyl prop-2-enoate;pyridine
CID 146356185
1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
CID 175008966
[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate
CID 143801589

Frequently Asked Questions

What is the IUPAC name of 1-chlorooctyl methyl carbonate?
The IUPAC name of 1-chlorooctyl methyl carbonate (CID 88749433) is 1-chlorooctyl methyl carbonate.
What is the SMILES notation for 1-chlorooctyl methyl carbonate?
The canonical SMILES for 1-chlorooctyl methyl carbonate is CCCCCCCC(Cl)OC(=O)OC.
What is the InChIKey of 1-chlorooctyl methyl carbonate?
The InChIKey is ANYAYSBLSNTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO3/c1-3-4-5-6-7-8-9(11)14-10(12)13-2/h9H,3-8H2,1-2H3.
What are the key properties of 1-chlorooctyl methyl carbonate?
1-chlorooctyl methyl carbonate has a molecular weight of 222.71 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctyl methyl carbonate is sourced from PubChem (CID 88749433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).