methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate

C17H28O3 — CID 163026829

IUPACmethyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17-/m1/s1
InChIKeyCPVQJXZBSGXTGJ-LDFUMKFYSA-N
MW280.41 g/mol
LogP4.18
Rot. Bonds8

About methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate

methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate (PubChem CID 163026829) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
PubChem CID163026829
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17-/m1/s1
InChIKeyCPVQJXZBSGXTGJ-LDFUMKFYSA-N
XLogP4.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.18
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 (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
CID 6443024
methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
CID 169443625
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 54109147
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
CID 101009709
2-ethyl-2-methyl-3-(3-methyl-5-phenoxypent-3-enyl)oxirane
CID 163620359

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate (CID 163026829) is methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate is CC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The InChIKey is CPVQJXZBSGXTGJ-LDFUMKFYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17-/m1/s1.
What are the key properties of methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate has a molecular weight of 280.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 163026829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).