dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate

C18H26O6 — CID 134979808

IUPACdimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate
SMILESC=CC(CC/C=C/CC(C(C)=O)C(=O)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H26O6/c1-6-14(16(13(3)20)18(22)24-5)10-8-7-9-11-15(12(2)19)17(21)23-4/h6-7,9,14-16H,1,8,10-11H2,2-5H3/b9-7+
InChIKeyVZHUZZMYMYAJRY-VQHVLOKHSA-N
MW338.40 g/mol
LogP2.27
Rot. Bonds11

About dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate

dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate (PubChem CID 134979808) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate
PubChem CID134979808
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate
SMILESC=CC(CC/C=C/CC(C(C)=O)C(=O)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H26O6/c1-6-14(16(13(3)20)18(22)24-5)10-8-7-9-11-15(12(2)19)17(21)23-4/h6-7,9,14-16H,1,8,10-11H2,2-5H3/b9-7+
InChIKeyVZHUZZMYMYAJRY-VQHVLOKHSA-N
XLogP2.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate?
The IUPAC name of dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate (CID 134979808) is dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate.
What is the SMILES notation for dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate?
The canonical SMILES for dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate is C=CC(CC/C=C/CC(C(C)=O)C(=O)OC)C(C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate?
The InChIKey is VZHUZZMYMYAJRY-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-14(16(13(3)20)18(22)24-5)10-8-7-9-11-15(12(2)19)17(21)23-4/h6-7,9,14-16H,1,8,10-11H2,2-5H3/b9-7+.
What are the key properties of dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate?
dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate has a molecular weight of 338.40 g/mol, XLogP of 2.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate is sourced from PubChem (CID 134979808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).