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

C17H30Cl2O2 — CID 71356839

IUPACethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILESCCOC(=O)C=C(C)CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C17H30Cl2O2/c1-6-21-15(20)13-14(2)9-7-11-17(5,19)12-8-10-16(3,4)18/h13H,6-12H2,1-5H3
InChIKeyMTSACDRALZFBSQ-UHFFFAOYSA-N
MW337.33 g/mol
LogP5.85
Rot. Bonds10

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

ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate (PubChem CID 71356839) has the molecular formula C17H30Cl2O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Nameethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
PubChem CID71356839
Molecular FormulaC17H30Cl2O2
Molecular Weight337.33 g/mol
Exact Mass336.16
IUPAC Nameethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
SMILESCCOC(=O)C=C(C)CCCC(C)(Cl)CCCC(C)(C)Cl
InChIInChI=1S/C17H30Cl2O2/c1-6-21-15(20)13-14(2)9-7-11-17(5,19)12-8-10-16(3,4)18/h13H,6-12H2,1-5H3
InChIKeyMTSACDRALZFBSQ-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 55.85
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 ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate (CID 71356839) is ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate is CCOC(=O)C=C(C)CCCC(C)(Cl)CCCC(C)(C)Cl.
What is the InChIKey of ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
The InChIKey is MTSACDRALZFBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Cl2O2/c1-6-21-15(20)13-14(2)9-7-11-17(5,19)12-8-10-16(3,4)18/h13H,6-12H2,1-5H3.
What are the key properties of ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate?
ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate has a molecular weight of 337.33 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 71356839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).