methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate

C26H40O3 — CID 59016861

IUPACmethyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate
SMILESCCCCCCCC[C@@H]1/C(=C\CCCCCC(=O)OC)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-10-13-21-22(14-11-8-9-12-15-23(27)29-2)26(28)25-20-17-16-19(18-20)24(21)25/h14,16-17,19-21,24-25H,3-13,15,18H2,1-2H3/b22-14+/t19-,20+,21-,24+,25+/m1/s1
InChIKeyVUXULLVWBMUKCK-UOGUXRJESA-N
MW400.60 g/mol
LogP6.42
Rot. Bonds13

About methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate

methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate (PubChem CID 59016861) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate
PubChem CID59016861
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namemethyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate
SMILESCCCCCCCC[C@@H]1/C(=C\CCCCCC(=O)OC)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-10-13-21-22(14-11-8-9-12-15-23(27)29-2)26(28)25-20-17-16-19(18-20)24(21)25/h14,16-17,19-21,24-25H,3-13,15,18H2,1-2H3/b22-14+/t19-,20+,21-,24+,25+/m1/s1
InChIKeyVUXULLVWBMUKCK-UOGUXRJESA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate?
The IUPAC name of methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate (CID 59016861) is methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate.
What is the SMILES notation for methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate?
The canonical SMILES for methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate is CCCCCCCC[C@@H]1/C(=C\CCCCCC(=O)OC)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate?
The InChIKey is VUXULLVWBMUKCK-UOGUXRJESA-N. The full InChI is InChI=1S/C26H40O3/c1-3-4-5-6-7-10-13-21-22(14-11-8-9-12-15-23(27)29-2)26(28)25-20-17-16-19(18-20)24(21)25/h14,16-17,19-21,24-25H,3-13,15,18H2,1-2H3/b22-14+/t19-,20+,21-,24+,25+/m1/s1.
What are the key properties of methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate?
methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate has a molecular weight of 400.60 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate is sourced from PubChem (CID 59016861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).