methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate

C18H30O3 — CID 5365101

IUPACmethyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CCC1OC1(C)CC
InChIInChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+
InChIKeyRQIDGZHMTWSMMC-SKDLNQQGSA-N
MW294.43 g/mol
LogP4.57
Rot. Bonds9

About methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate

methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate (PubChem CID 5365101) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
PubChem CID5365101
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Namemethyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CCC1OC1(C)CC
InChIInChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+
InChIKeyRQIDGZHMTWSMMC-SKDLNQQGSA-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 ≤ 500294.43
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate (CID 5365101) is methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate is CC/C(=C\CC/C(C)=C/C(=O)OC)CCC1OC1(C)CC.
What is the InChIKey of methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
The InChIKey is RQIDGZHMTWSMMC-SKDLNQQGSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+.
What are the key properties of methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate?
methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate has a molecular weight of 294.43 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 (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate is sourced from PubChem (CID 5365101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).