methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate

C18H30O3 — CID 54290757

IUPACmethyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
SMILESCCC(C(=O)OC)=C(C)CCC=CCCC1OC1(C)CC
InChIInChI=1S/C18H30O3/c1-6-15(17(19)20-5)14(3)12-10-8-9-11-13-16-18(4,7-2)21-16/h8-9,16H,6-7,10-13H2,1-5H3
InChIKeyRXIJGKYQRAXWDW-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.57
Rot. Bonds9

About methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate

methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate (PubChem CID 54290757) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
PubChem CID54290757
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
SMILESCCC(C(=O)OC)=C(C)CCC=CCCC1OC1(C)CC
InChIInChI=1S/C18H30O3/c1-6-15(17(19)20-5)14(3)12-10-8-9-11-13-16-18(4,7-2)21-16/h8-9,16H,6-7,10-13H2,1-5H3
InChIKeyRXIJGKYQRAXWDW-UHFFFAOYSA-N
XLogP4.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate with MolForge

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Related Compounds

Sarcophine
CID 6436805
Methyl (2E,6E)-9-(3,3-dimethyl-2-oxiranyl)-3,7-dimethyl-2,6-nonadienoate
CID 5367549
(+)-Juvenile hormone III
CID 5281523
Juvenile Hormone II
CID 5459796
plakilactone C
CID 71451878
5-(3,3-Dimethyloxiranyl)-3-methylpent-2-en-1-yl acetate
CID 5951297
3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 317613
(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 49859558
Juvenile hormone I
CID 11197171
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 14586904
ethyl (2E,4E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4-dienoate
CID 44284359
Flexusine B
CID 162901561

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The IUPAC name of methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate (CID 54290757) is methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate.
What is the SMILES notation for methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The canonical SMILES for methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate is CCC(C(=O)OC)=C(C)CCC=CCCC1OC1(C)CC.
What is the InChIKey of methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The InChIKey is RXIJGKYQRAXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-15(17(19)20-5)14(3)12-10-8-9-11-13-16-18(4,7-2)21-16/h8-9,16H,6-7,10-13H2,1-5H3.
What are the key properties of methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate has a molecular weight of 294.44 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate is sourced from PubChem (CID 54290757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).