methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate

C17H26O3 — CID 134859180

IUPACmethyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OC/C=C(\C)CCC=C(C)C)CCC1
InChIInChI=1S/C17H26O3/c1-13(2)7-5-8-14(3)11-12-20-16-10-6-9-15(16)17(18)19-4/h7,11H,5-6,8-10,12H2,1-4H3/b14-11+
InChIKeyWBKDGCRDOFPXNX-SDNWHVSQSA-N
MW278.39 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate

methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate (PubChem CID 134859180) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
PubChem CID134859180
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OC/C=C(\C)CCC=C(C)C)CCC1
InChIInChI=1S/C17H26O3/c1-13(2)7-5-8-14(3)11-12-20-16-10-6-9-15(16)17(18)19-4/h7,11H,5-6,8-10,12H2,1-4H3/b14-11+
InChIKeyWBKDGCRDOFPXNX-SDNWHVSQSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Tuberatolide A
CID 50993673
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
16-Oxosarcoglaucol Acetate
CID 11384096
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Manshurolide
CID 14527198
3-butyl-2(5H)-furanone
CID 11768654
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate (CID 134859180) is methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate is COC(=O)C1=C(OC/C=C(\C)CCC=C(C)C)CCC1.
What is the InChIKey of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate?
The InChIKey is WBKDGCRDOFPXNX-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)7-5-8-14(3)11-12-20-16-10-6-9-15(16)17(18)19-4/h7,11H,5-6,8-10,12H2,1-4H3/b14-11+.
What are the key properties of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate?
methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate is sourced from PubChem (CID 134859180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).