methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate

C21H28O3 — CID 91544285

IUPACmethyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate
SMILESCOC(=O)C=C(C)C=CC=C(C)C1=C(C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C21H28O3/c1-14(13-17(22)23-6)9-7-10-16(3)19-20(24-19)18-15(2)11-8-12-21(18,4)5/h7,9-10,13H,8,11-12H2,1-6H3
InChIKeyWZTHHIQPIKYKKI-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.38
Rot. Bonds5

About methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate

methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate (PubChem CID 91544285) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate
PubChem CID91544285
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate
SMILESCOC(=O)C=C(C)C=CC=C(C)C1=C(C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C21H28O3/c1-14(13-17(22)23-6)9-7-10-16(3)19-20(24-19)18-15(2)11-8-12-21(18,4)5/h7,9-10,13H,8,11-12H2,1-6H3
InChIKeyWZTHHIQPIKYKKI-UHFFFAOYSA-N
XLogP5.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl retinoate
CID 5378821
Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
CID 88669812
Sollasin D
CID 10335934
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
Ethyl retinoate
CID 6505370
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 20444916
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
tert-butyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522205

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate?
The IUPAC name of methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate (CID 91544285) is methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate.
What is the SMILES notation for methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate?
The canonical SMILES for methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate is COC(=O)C=C(C)C=CC=C(C)C1=C(C2=C(C)CCCC2(C)C)O1.
What is the InChIKey of methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate?
The InChIKey is WZTHHIQPIKYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-14(13-17(22)23-6)9-7-10-16(3)19-20(24-19)18-15(2)11-8-12-21(18,4)5/h7,9-10,13H,8,11-12H2,1-6H3.
What are the key properties of methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate?
methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate has a molecular weight of 328.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate is sourced from PubChem (CID 91544285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).