methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate

C16H26O3 — CID 56628530

IUPACmethyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate
SMILESCOC(=O)C=C(C)CCC=C(C)CCC(=O)C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11-12H,6,8-10H2,1-5H3
InChIKeyAGGJKAKOYBDZSU-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds8

About methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate

methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate (PubChem CID 56628530) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate
PubChem CID56628530
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate
SMILESCOC(=O)C=C(C)CCC=C(C)CCC(=O)C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11-12H,6,8-10H2,1-5H3
InChIKeyAGGJKAKOYBDZSU-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate?
The IUPAC name of methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate (CID 56628530) is methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate.
What is the SMILES notation for methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate?
The canonical SMILES for methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate is COC(=O)C=C(C)CCC=C(C)CCC(=O)C(C)C.
What is the InChIKey of methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate?
The InChIKey is AGGJKAKOYBDZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11-12H,6,8-10H2,1-5H3.
What are the key properties of methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate?
methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate is sourced from PubChem (CID 56628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).