methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate

C11H17ClO2 — CID 11843211

IUPACmethyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)C(Cl)CC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h7,10H,1,5-6H2,2-4H3/b9-7+
InChIKeyMUDUERFHOFNHGU-VQHVLOKHSA-N
MW216.71 g/mol
LogP3.07
Rot. Bonds5

About methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate

methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate (PubChem CID 11843211) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
PubChem CID11843211
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Namemethyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)C(Cl)CC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h7,10H,1,5-6H2,2-4H3/b9-7+
InChIKeyMUDUERFHOFNHGU-VQHVLOKHSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
methyl (Z)-3-chlorohept-2-enoate
CID 11105899
Methyl (e)-3,7-dimethyl-2,7-octadienoate
CID 12877602
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
Methyl (l)-(E)-6,7-dichlorooct-2-enoate
CID 86287452
Ethyl dichlorofarnesoate
CID 129664108
Methyl 10-chloro-3,7,11-trimethyl-2 dodecenoate
CID 129856570
ethyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135080441

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate (CID 11843211) is methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate is C=C(C)C(Cl)CC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate?
The InChIKey is MUDUERFHOFNHGU-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h7,10H,1,5-6H2,2-4H3/b9-7+.
What are the key properties of methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate?
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate has a molecular weight of 216.71 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate is sourced from PubChem (CID 11843211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).