methyl 2,8-dichlorooctanoate

C9H16Cl2O2 — CID 175529720

IUPACmethyl 2,8-dichlorooctanoate
SMILESCOC(=O)C(Cl)CCCCCCCl
InChIInChI=1S/C9H16Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7-10/h8H,2-7H2,1H3
InChIKeyZEFNVGLHBUUQFT-UHFFFAOYSA-N
MW227.13 g/mol
LogP2.96
Rot. Bonds7

About methyl 2,8-dichlorooctanoate

methyl 2,8-dichlorooctanoate (PubChem CID 175529720) has the molecular formula C9H16Cl2O2 and a molecular weight of 227.13 g/mol. Its IUPAC name is methyl 2,8-dichlorooctanoate.

Molecular Properties

Compound Namemethyl 2,8-dichlorooctanoate
PubChem CID175529720
Molecular FormulaC9H16Cl2O2
Molecular Weight227.13 g/mol
Exact Mass226.05
IUPAC Namemethyl 2,8-dichlorooctanoate
SMILESCOC(=O)C(Cl)CCCCCCCl
InChIInChI=1S/C9H16Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7-10/h8H,2-7H2,1H3
InChIKeyZEFNVGLHBUUQFT-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate
CID 174502469
5-chloropentyl methyl carbonate
CID 103970733
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155642918
chloromethyl 2-chlorodecanoate
CID 543259
dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
CID 90134052
butyl 2,5-dichloropentanoate
CID 22111746
dimethyl 2-dodecylpropanedioate
CID 158514957
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 7-chloroheptanoate
CID 529989
6-chloro-N-methoxyhexanamide
CID 90073847

Frequently Asked Questions

What is the IUPAC name of methyl 2,8-dichlorooctanoate?
The IUPAC name of methyl 2,8-dichlorooctanoate (CID 175529720) is methyl 2,8-dichlorooctanoate.
What is the SMILES notation for methyl 2,8-dichlorooctanoate?
The canonical SMILES for methyl 2,8-dichlorooctanoate is COC(=O)C(Cl)CCCCCCCl.
What is the InChIKey of methyl 2,8-dichlorooctanoate?
The InChIKey is ZEFNVGLHBUUQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7-10/h8H,2-7H2,1H3.
What are the key properties of methyl 2,8-dichlorooctanoate?
methyl 2,8-dichlorooctanoate has a molecular weight of 227.13 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,8-dichlorooctanoate is sourced from PubChem (CID 175529720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).