methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate

C14H22O3 — CID 102280140

IUPACmethyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate
SMILESC=C/C=C(\C)CCC(C)(C)C(=O)CC(=O)OC
InChIInChI=1S/C14H22O3/c1-6-7-11(2)8-9-14(3,4)12(15)10-13(16)17-5/h6-7H,1,8-10H2,2-5H3/b11-7+
InChIKeyRFDDEIKMJHSVCP-YRNVUSSQSA-N
MW238.33 g/mol
LogP3.06
Rot. Bonds7

About methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate

methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate (PubChem CID 102280140) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate.

Molecular Properties

Compound Namemethyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate
PubChem CID102280140
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate
SMILESC=C/C=C(\C)CCC(C)(C)C(=O)CC(=O)OC
InChIInChI=1S/C14H22O3/c1-6-7-11(2)8-9-14(3,4)12(15)10-13(16)17-5/h6-7H,1,8-10H2,2-5H3/b11-7+
InChIKeyRFDDEIKMJHSVCP-YRNVUSSQSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate?
The IUPAC name of methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate (CID 102280140) is methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate.
What is the SMILES notation for methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate?
The canonical SMILES for methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate is C=C/C=C(\C)CCC(C)(C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate?
The InChIKey is RFDDEIKMJHSVCP-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-7-11(2)8-9-14(3,4)12(15)10-13(16)17-5/h6-7H,1,8-10H2,2-5H3/b11-7+.
What are the key properties of methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate?
methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate has a molecular weight of 238.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate is sourced from PubChem (CID 102280140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).