methyl (E,6R,7R)-6,7-dichlorooct-2-enoate

C9H14Cl2O2 — CID 86287452

IUPACmethyl (E,6R,7R)-6,7-dichlorooct-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C9H14Cl2O2/c1-7(10)8(11)5-3-4-6-9(12)13-2/h4,6-8H,3,5H2,1-2H3/b6-4+/t7-,8-/m1/s1
InChIKeyOBVXSSOXSHJBRW-CTDODENGSA-N
MW225.11 g/mol
LogP2.73
Rot. Bonds5

About methyl (E,6R,7R)-6,7-dichlorooct-2-enoate

methyl (E,6R,7R)-6,7-dichlorooct-2-enoate (PubChem CID 86287452) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is methyl (E,6R,7R)-6,7-dichlorooct-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R,7R)-6,7-dichlorooct-2-enoate
PubChem CID86287452
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Namemethyl (E,6R,7R)-6,7-dichlorooct-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C9H14Cl2O2/c1-7(10)8(11)5-3-4-6-9(12)13-2/h4,6-8H,3,5H2,1-2H3/b6-4+/t7-,8-/m1/s1
InChIKeyOBVXSSOXSHJBRW-CTDODENGSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (2E,4E)-8-chloro-2,4-octadienoate
CID 24973532
methyl (Z)-3-chlorohept-2-enoate
CID 11105899
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
methyl (E)-6-chlorohex-2-enoate
CID 12741274
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
6-Chloro-2-hexenoic acid methyl ester
CID 85444077
Ethyl 7-chlorohept-2-enoate
CID 11469562
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
methyl (2Z,4Z)-5-chlorodeca-2,4-dienoate
CID 101470999
ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
CID 102190576

Frequently Asked Questions

What is the IUPAC name of methyl (E,6R,7R)-6,7-dichlorooct-2-enoate?
The IUPAC name of methyl (E,6R,7R)-6,7-dichlorooct-2-enoate (CID 86287452) is methyl (E,6R,7R)-6,7-dichlorooct-2-enoate.
What is the SMILES notation for methyl (E,6R,7R)-6,7-dichlorooct-2-enoate?
The canonical SMILES for methyl (E,6R,7R)-6,7-dichlorooct-2-enoate is COC(=O)/C=C/CC[C@@H](Cl)[C@@H](C)Cl.
What is the InChIKey of methyl (E,6R,7R)-6,7-dichlorooct-2-enoate?
The InChIKey is OBVXSSOXSHJBRW-CTDODENGSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-7(10)8(11)5-3-4-6-9(12)13-2/h4,6-8H,3,5H2,1-2H3/b6-4+/t7-,8-/m1/s1.
What are the key properties of methyl (E,6R,7R)-6,7-dichlorooct-2-enoate?
methyl (E,6R,7R)-6,7-dichlorooct-2-enoate has a molecular weight of 225.11 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R,7R)-6,7-dichlorooct-2-enoate is sourced from PubChem (CID 86287452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).