3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate

C12H18Cl2O2 — CID 86048920

IUPAC3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate
SMILESCC(C)=CCCC(C)=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C12H18Cl2O2/c1-9(2)5-4-6-10(3)7-8-16-12(15)11(13)14/h5,7,11H,4,6,8H2,1-3H3
InChIKeyYXTMNKMEXXGLTR-UHFFFAOYSA-N
MW265.18 g/mol
LogP4.03
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate

3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate (PubChem CID 86048920) has the molecular formula C12H18Cl2O2 and a molecular weight of 265.18 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate
PubChem CID86048920
Molecular FormulaC12H18Cl2O2
Molecular Weight265.18 g/mol
Exact Mass264.07
IUPAC Name3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate
SMILESCC(C)=CCCC(C)=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C12H18Cl2O2/c1-9(2)5-4-6-10(3)7-8-16-12(15)11(13)14/h5,7,11H,4,6,8H2,1-3H3
InChIKeyYXTMNKMEXXGLTR-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 54.03
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'}

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Related Compounds

[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
CID 162855879
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
Trichloroacetic acid, undec-2-enyl ester
CID 5353123
Dichloroacetic acid, undec-2-enyl ester
CID 5353174
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
Trichloroacetic acid undec-2-enyl ester
CID 531066
Geraniol 3,4,4-trichloro-3-butenoate
CID 92033336
Ethyl dichlorofarnesoate
CID 129664108
Geraniol (z)-3,4,4,4-tetrachlorobut-2-enoate
CID 129820038
[(E)-4-chloro-2-methylpent-2-enyl] acetate
CID 134980704
3,7-Dimethylocta-2,6-dienyl 2-chloroacetate
CID 244619

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate (CID 86048920) is 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate is CC(C)=CCCC(C)=CCOC(=O)C(Cl)Cl.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate?
The InChIKey is YXTMNKMEXXGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O2/c1-9(2)5-4-6-10(3)7-8-16-12(15)11(13)14/h5,7,11H,4,6,8H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate?
3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate has a molecular weight of 265.18 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2,2-dichloroacetate is sourced from PubChem (CID 86048920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).