methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate

C19H32O3 — CID 101009709

IUPACmethyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CC[C@@]1(C)O[C@@]1(C)CC
InChIInChI=1S/C19H32O3/c1-7-16(11-9-10-15(3)14-17(20)21-6)12-13-19(5)18(4,8-2)22-19/h11,14H,7-10,12-13H2,1-6H3/b15-14+,16-11+/t18-,19+/m0/s1
InChIKeyCIXDBSHAMBOCLO-VRGYCGMFSA-N
MW308.46 g/mol
LogP4.96
Rot. Bonds9

About methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate

methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate (PubChem CID 101009709) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
PubChem CID101009709
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CC[C@@]1(C)O[C@@]1(C)CC
InChIInChI=1S/C19H32O3/c1-7-16(11-9-10-15(3)14-17(20)21-6)12-13-19(5)18(4,8-2)22-19/h11,14H,7-10,12-13H2,1-6H3/b15-14+,16-11+/t18-,19+/m0/s1
InChIKeyCIXDBSHAMBOCLO-VRGYCGMFSA-N
XLogP4.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.96
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-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate (CID 101009709) is methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate is CC/C(=C\CC/C(C)=C/C(=O)OC)CC[C@@]1(C)O[C@@]1(C)CC.
What is the InChIKey of methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate?
The InChIKey is CIXDBSHAMBOCLO-VRGYCGMFSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-16(11-9-10-15(3)14-17(20)21-6)12-13-19(5)18(4,8-2)22-19/h11,14H,7-10,12-13H2,1-6H3/b15-14+,16-11+/t18-,19+/m0/s1.
What are the key properties of methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate?
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate has a molecular weight of 308.46 g/mol, XLogP of 4.96, 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-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate is sourced from PubChem (CID 101009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).