3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate

C14H19Cl3O2 — CID 71378030

IUPAC3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(Cl)=C(Cl)Cl
InChIInChI=1S/C14H19Cl3O2/c1-5-14(4,8-6-7-10(2)3)19-12(18)9-11(15)13(16)17/h5,7H,1,6,8-9H2,2-4H3
InChIKeyLUOJOARZKSUBTB-UHFFFAOYSA-N
MW325.66 g/mol
LogP5.50
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate

3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate (PubChem CID 71378030) has the molecular formula C14H19Cl3O2 and a molecular weight of 325.66 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
PubChem CID71378030
Molecular FormulaC14H19Cl3O2
Molecular Weight325.66 g/mol
Exact Mass324.05
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(Cl)=C(Cl)Cl
InChIInChI=1S/C14H19Cl3O2/c1-5-14(4,8-6-7-10(2)3)19-12(18)9-11(15)13(16)17/h5,7H,1,6,8-9H2,2-4H3
InChIKeyLUOJOARZKSUBTB-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate (CID 71378030) is 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate is C=CC(C)(CCC=C(C)C)OC(=O)CC(Cl)=C(Cl)Cl.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate?
The InChIKey is LUOJOARZKSUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O2/c1-5-14(4,8-6-7-10(2)3)19-12(18)9-11(15)13(16)17/h5,7H,1,6,8-9H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate?
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate has a molecular weight of 325.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate is sourced from PubChem (CID 71378030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).