ethyl (2Z)-3,7-dimethylocta-2,6-dienoate

C12H20O2 — CID 5365917

IUPACethyl (2Z)-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9-
InChIKeyZPKNTCZTABQJPS-LUAWRHEFSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

About ethyl (2Z)-3,7-dimethylocta-2,6-dienoate

ethyl (2Z)-3,7-dimethylocta-2,6-dienoate (PubChem CID 5365917) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2Z)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3,7-dimethylocta-2,6-dienoate
PubChem CID5365917
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2Z)-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9-
InChIKeyZPKNTCZTABQJPS-LUAWRHEFSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2Z)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3,7-dimethylocta-2,6-dienoate (CID 5365917) is ethyl (2Z)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3,7-dimethylocta-2,6-dienoate is CCOC(=O)/C=C(/C)CCC=C(C)C.
What is the InChIKey of ethyl (2Z)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is ZPKNTCZTABQJPS-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9-.
What are the key properties of ethyl (2Z)-3,7-dimethylocta-2,6-dienoate?
ethyl (2Z)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 5365917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).