8-chlorooctyl ethyl carbonate

C11H21ClO3 — CID 91699397

IUPAC8-chlorooctyl ethyl carbonate
SMILESCCOC(=O)OCCCCCCCCCl
InChIInChI=1S/C11H21ClO3/c1-2-14-11(13)15-10-8-6-4-3-5-7-9-12/h2-10H2,1H3
InChIKeySWQKLBIZVFJKQV-UHFFFAOYSA-N
MW236.74 g/mol
LogP3.74
Rot. Bonds9

About 8-chlorooctyl ethyl carbonate

8-chlorooctyl ethyl carbonate (PubChem CID 91699397) has the molecular formula C11H21ClO3 and a molecular weight of 236.74 g/mol. Its IUPAC name is 8-chlorooctyl ethyl carbonate.

Molecular Properties

Compound Name8-chlorooctyl ethyl carbonate
PubChem CID91699397
Molecular FormulaC11H21ClO3
Molecular Weight236.74 g/mol
Exact Mass236.12
IUPAC Name8-chlorooctyl ethyl carbonate
SMILESCCOC(=O)OCCCCCCCCCl
InChIInChI=1S/C11H21ClO3/c1-2-14-11(13)15-10-8-6-4-3-5-7-9-12/h2-10H2,1H3
InChIKeySWQKLBIZVFJKQV-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 53.74
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

5-Chlorooctyl acetate
CID 527876
8-Chlorooctyl acetate
CID 527879
10-Chlorodecyl acetate
CID 527886
Formic acid, 8-chlorooctyl ester
CID 54038191
Formic acid, 10-chlorodecyl ester
CID 54300564
Carbonic acid, 6-chlorohexyl methyl ester
CID 91697406
Octyl 1-chloroethyl carbonate
CID 13506636
10-Chlorodecyl ethyl carbonate
CID 91699398
10-Chlorodecyl propyl carbonate
CID 91703561
1-Octanol, 1-chloro, acetate
CID 527872
1-Octanol, 4-chloro, acetate
CID 527875
10-Chlorododecyl acetate
CID 527896

Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl ethyl carbonate?
The IUPAC name of 8-chlorooctyl ethyl carbonate (CID 91699397) is 8-chlorooctyl ethyl carbonate.
What is the SMILES notation for 8-chlorooctyl ethyl carbonate?
The canonical SMILES for 8-chlorooctyl ethyl carbonate is CCOC(=O)OCCCCCCCCCl.
What is the InChIKey of 8-chlorooctyl ethyl carbonate?
The InChIKey is SWQKLBIZVFJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO3/c1-2-14-11(13)15-10-8-6-4-3-5-7-9-12/h2-10H2,1H3.
What are the key properties of 8-chlorooctyl ethyl carbonate?
8-chlorooctyl ethyl carbonate has a molecular weight of 236.74 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctyl ethyl carbonate is sourced from PubChem (CID 91699397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).