methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate

C16H28Cl2O2 — CID 25309

IUPACmethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILESCOC(=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
InChIKeyAWVGVHUVOTVOAQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP5.46
Rot. Bonds9

About methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate

methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate (PubChem CID 25309) has the molecular formula C16H28Cl2O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Namemethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
PubChem CID25309
Molecular FormulaC16H28Cl2O2
Molecular Weight323.30 g/mol
Exact Mass322.15
IUPAC Namemethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILESCOC(=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
InChIKeyAWVGVHUVOTVOAQ-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
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 methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate (CID 25309) is methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate is COC(=O)C=C(C)CCCC(C)(Cl)CCCC(C)(C)Cl.
What is the InChIKey of methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The InChIKey is AWVGVHUVOTVOAQ-UHFFFAOYSA-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.
What are the key properties of methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate has a molecular weight of 323.30 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 25309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).