methyl 10,15-dioxooctadeca-11,13-dienoate

C19H30O4 — CID 71343776

IUPACmethyl 10,15-dioxooctadeca-11,13-dienoate
SMILESCCCC(=O)C=CC=CC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-12-17(20)14-10-11-15-18(21)13-8-6-4-5-7-9-16-19(22)23-2/h10-11,14-15H,3-9,12-13,16H2,1-2H3
InChIKeyDAJAXKFPQSGDHT-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.33
Rot. Bonds14

About methyl 10,15-dioxooctadeca-11,13-dienoate

methyl 10,15-dioxooctadeca-11,13-dienoate (PubChem CID 71343776) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is methyl 10,15-dioxooctadeca-11,13-dienoate.

Molecular Properties

Compound Namemethyl 10,15-dioxooctadeca-11,13-dienoate
PubChem CID71343776
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Namemethyl 10,15-dioxooctadeca-11,13-dienoate
SMILESCCCC(=O)C=CC=CC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-12-17(20)14-10-11-15-18(21)13-8-6-4-5-7-9-16-19(22)23-2/h10-11,14-15H,3-9,12-13,16H2,1-2H3
InChIKeyDAJAXKFPQSGDHT-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 7,8-dioxooctanoate
CID 155039399
CID 159528754
CID 159528754
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 10,15-dioxooctadeca-11,13-dienoate?
The IUPAC name of methyl 10,15-dioxooctadeca-11,13-dienoate (CID 71343776) is methyl 10,15-dioxooctadeca-11,13-dienoate.
What is the SMILES notation for methyl 10,15-dioxooctadeca-11,13-dienoate?
The canonical SMILES for methyl 10,15-dioxooctadeca-11,13-dienoate is CCCC(=O)C=CC=CC(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 10,15-dioxooctadeca-11,13-dienoate?
The InChIKey is DAJAXKFPQSGDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-12-17(20)14-10-11-15-18(21)13-8-6-4-5-7-9-16-19(22)23-2/h10-11,14-15H,3-9,12-13,16H2,1-2H3.
What are the key properties of methyl 10,15-dioxooctadeca-11,13-dienoate?
methyl 10,15-dioxooctadeca-11,13-dienoate has a molecular weight of 322.44 g/mol, XLogP of 4.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,15-dioxooctadeca-11,13-dienoate is sourced from PubChem (CID 71343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).