tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate

C16H28Cl2O2 — CID 6913640

IUPACtritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILES[3H]COC(=O)/C=C(\C)CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C16H28Cl2O2/c1-13(12-14(19)20-5)8-6-10-16(4,18)11-7-9-15(2,3)17/h12H,6-11H2,1-5H3/b13-12+/i5T
InChIKeyAWVGVHUVOTVOAQ-CRBMLKLTSA-N
MW325.31 g/mol
LogP5.46
Rot. Bonds10

About tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate

tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate (PubChem CID 6913640) has the molecular formula C16H28Cl2O2 and a molecular weight of 325.31 g/mol. Its IUPAC name is tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Nametritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate
PubChem CID6913640
Molecular FormulaC16H28Cl2O2
Molecular Weight325.31 g/mol
Exact Mass324.15
IUPAC Nametritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILES[3H]COC(=O)/C=C(\C)CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C16H28Cl2O2/c1-13(12-14(19)20-5)8-6-10-16(4,18)11-7-9-15(2,3)17/h12H,6-11H2,1-5H3/b13-12+/i5T
InChIKeyAWVGVHUVOTVOAQ-CRBMLKLTSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate (CID 6913640) is tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate is [3H]COC(=O)/C=C(\C)CCCC(C)(Cl)CCCC(C)(C)Cl.
What is the InChIKey of tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The InChIKey is AWVGVHUVOTVOAQ-CRBMLKLTSA-N. The full InChI is InChI=1S/C16H28Cl2O2/c1-13(12-14(19)20-5)8-6-10-16(4,18)11-7-9-15(2,3)17/h12H,6-11H2,1-5H3/b13-12+/i5T.
What are the key properties of tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate has a molecular weight of 325.31 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritiomethyl (E)-7,11-dichloro-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 6913640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).