methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate

C21H30O3 — CID 5379089

IUPACmethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C
InChIInChI=1S/C21H30O3/c1-16(9-7-10-17(2)15-18(22)23-6)11-14-21-19(3,4)12-8-13-20(21,5)24-21/h7,9-11,14-15H,8,12-13H2,1-6H3/b10-7+,14-11+,16-9+,17-15+
InChIKeyFIWDPTZCMLYHJY-FEPFPIPXSA-N
MW330.47 g/mol
LogP4.90
Rot. Bonds5

About methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 5379089) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID5379089
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C
InChIInChI=1S/C21H30O3/c1-16(9-7-10-17(2)15-18(22)23-6)11-14-21-19(3,4)12-8-13-20(21,5)24-21/h7,9-11,14-15H,8,12-13H2,1-6H3/b10-7+,14-11+,16-9+,17-15+
InChIKeyFIWDPTZCMLYHJY-FEPFPIPXSA-N
XLogP4.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.90
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate (CID 5379089) is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C.
What is the InChIKey of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is FIWDPTZCMLYHJY-FEPFPIPXSA-N. The full InChI is InChI=1S/C21H30O3/c1-16(9-7-10-17(2)15-18(22)23-6)11-14-21-19(3,4)12-8-13-20(21,5)24-21/h7,9-11,14-15H,8,12-13H2,1-6H3/b10-7+,14-11+,16-9+,17-15+.
What are the key properties of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 330.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 5379089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).