methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate

C21H36O3 — CID 156679884

IUPACmethyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate
SMILESCCCCCC(=O)/C=C/C=C/CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H36O3/c1-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-21(2,3)20(23)24-4/h9,11,14,17H,5-8,10,12-13,15-16,18H2,1-4H3/b11-9+,17-14+
InChIKeyBRXIMHUQKSOJAP-XILAHJMDSA-N
MW336.52 g/mol
LogP5.79
Rot. Bonds14

About methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate

methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate (PubChem CID 156679884) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate
PubChem CID156679884
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate
SMILESCCCCCC(=O)/C=C/C=C/CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H36O3/c1-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-21(2,3)20(23)24-4/h9,11,14,17H,5-8,10,12-13,15-16,18H2,1-4H3/b11-9+,17-14+
InChIKeyBRXIMHUQKSOJAP-XILAHJMDSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (10E,12E)-2,2-dimethyl-9-oxooctadeca-10,12-dienoate
CID 164938319
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
14-oxodotriaconta-3,5,10,12,20,22,24-heptaenal
CID 176646419
14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal
CID 176646403
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243

Frequently Asked Questions

What is the IUPAC name of methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate?
The IUPAC name of methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate (CID 156679884) is methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate.
What is the SMILES notation for methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate?
The canonical SMILES for methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C/CCCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate?
The InChIKey is BRXIMHUQKSOJAP-XILAHJMDSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-21(2,3)20(23)24-4/h9,11,14,17H,5-8,10,12-13,15-16,18H2,1-4H3/b11-9+,17-14+.
What are the key properties of methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate?
methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate has a molecular weight of 336.52 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156679884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).