ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate

C16H28Cl2O2 — CID 6443642

IUPACethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate
SMILESCCOC(=O)/C=C/CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C16H28Cl2O2/c1-5-20-14(19)10-7-6-8-12-16(4,18)13-9-11-15(2,3)17/h7,10H,5-6,8-9,11-13H2,1-4H3/b10-7+
InChIKeyFYHYCZTVGAHXNJ-JXMROGBWSA-N
MW323.30 g/mol
LogP5.46
Rot. Bonds10

About ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate

ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate (PubChem CID 6443642) has the molecular formula C16H28Cl2O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate
PubChem CID6443642
Molecular FormulaC16H28Cl2O2
Molecular Weight323.30 g/mol
Exact Mass322.15
IUPAC Nameethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate
SMILESCCOC(=O)/C=C/CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C16H28Cl2O2/c1-5-20-14(19)10-7-6-8-12-16(4,18)13-9-11-15(2,3)17/h7,10H,5-6,8-9,11-13H2,1-4H3/b10-7+
InChIKeyFYHYCZTVGAHXNJ-JXMROGBWSA-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 ≤ 500323.30
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate?
The IUPAC name of ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate (CID 6443642) is ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate.
What is the SMILES notation for ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate?
The canonical SMILES for ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate is CCOC(=O)/C=C/CCCC(C)(Cl)CCCC(C)(C)Cl.
What is the InChIKey of ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate?
The InChIKey is FYHYCZTVGAHXNJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H28Cl2O2/c1-5-20-14(19)10-7-6-8-12-16(4,18)13-9-11-15(2,3)17/h7,10H,5-6,8-9,11-13H2,1-4H3/b10-7+.
What are the key properties of ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate?
ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate has a molecular weight of 323.30 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 ethyl (E)-7,11-dichloro-7,11-dimethyldodec-2-enoate is sourced from PubChem (CID 6443642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).