methyl 9,12-dioxododec-10-enoate

C13H20O4 — CID 71322547

IUPACmethyl 9,12-dioxododec-10-enoate
SMILESCOC(=O)CCCCCCCC(=O)C=CC=O
InChIInChI=1S/C13H20O4/c1-17-13(16)10-6-4-2-3-5-8-12(15)9-7-11-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyNZAZBXXLAVAPII-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.21
Rot. Bonds10

About methyl 9,12-dioxododec-10-enoate

methyl 9,12-dioxododec-10-enoate (PubChem CID 71322547) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 9,12-dioxododec-10-enoate.

Molecular Properties

Compound Namemethyl 9,12-dioxododec-10-enoate
PubChem CID71322547
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 9,12-dioxododec-10-enoate
SMILESCOC(=O)CCCCCCCC(=O)C=CC=O
InChIInChI=1S/C13H20O4/c1-17-13(16)10-6-4-2-3-5-8-12(15)9-7-11-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyNZAZBXXLAVAPII-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 9,12-dioxododec-10-enoate?
The IUPAC name of methyl 9,12-dioxododec-10-enoate (CID 71322547) is methyl 9,12-dioxododec-10-enoate.
What is the SMILES notation for methyl 9,12-dioxododec-10-enoate?
The canonical SMILES for methyl 9,12-dioxododec-10-enoate is COC(=O)CCCCCCCC(=O)C=CC=O.
What is the InChIKey of methyl 9,12-dioxododec-10-enoate?
The InChIKey is NZAZBXXLAVAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-17-13(16)10-6-4-2-3-5-8-12(15)9-7-11-14/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of methyl 9,12-dioxododec-10-enoate?
methyl 9,12-dioxododec-10-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,12-dioxododec-10-enoate is sourced from PubChem (CID 71322547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).