ethyl 3,7-dimethylnona-2,6-dienoate

C13H22O2 — CID 2837383

IUPACethyl 3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3
InChIKeyMODMWHHYLXRMMA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About ethyl 3,7-dimethylnona-2,6-dienoate

ethyl 3,7-dimethylnona-2,6-dienoate (PubChem CID 2837383) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Nameethyl 3,7-dimethylnona-2,6-dienoate
PubChem CID2837383
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3
InChIKeyMODMWHHYLXRMMA-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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 3,7-dimethylnona-2,6-dienoate?
The IUPAC name of ethyl 3,7-dimethylnona-2,6-dienoate (CID 2837383) is ethyl 3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for ethyl 3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for ethyl 3,7-dimethylnona-2,6-dienoate is CCOC(=O)C=C(C)CCC=C(C)CC.
What is the InChIKey of ethyl 3,7-dimethylnona-2,6-dienoate?
The InChIKey is MODMWHHYLXRMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3.
What are the key properties of ethyl 3,7-dimethylnona-2,6-dienoate?
ethyl 3,7-dimethylnona-2,6-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 2837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).