ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate

C14H22O3 — CID 71367314

IUPACethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=O
InChIInChI=1S/C14H22O3/c1-4-17-14(16)11-13(3)8-5-7-12(2)9-6-10-15/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyLQTQWHHLABVPBD-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.20
Rot. Bonds8

About ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate

ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate (PubChem CID 71367314) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate
PubChem CID71367314
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=O
InChIInChI=1S/C14H22O3/c1-4-17-14(16)11-13(3)8-5-7-12(2)9-6-10-15/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyLQTQWHHLABVPBD-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3,7-dimethyl-10-oxodeca-2,6-dienoate?
The IUPAC name of ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate (CID 71367314) is ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate.
What is the SMILES notation for ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate?
The canonical SMILES for ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate is CCOC(=O)C=C(C)CCC=C(C)CCC=O.
What is the InChIKey of ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate?
The InChIKey is LQTQWHHLABVPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-14(16)11-13(3)8-5-7-12(2)9-6-10-15/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate?
ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate has a molecular weight of 238.33 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-10-oxodeca-2,6-dienoate is sourced from PubChem (CID 71367314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).