ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate

C23H42O2 — CID 144959784

IUPACethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate
SMILESC=C/C(=C\C=C(/C)C(C)(C)C)OC(=O)C(C)(CCC)C(C)(C)C.CC
InChIInChI=1S/C21H36O2.C2H6/c1-11-15-21(10,20(7,8)9)18(22)23-17(12-2)14-13-16(3)19(4,5)6;1-2/h12-14H,2,11,15H2,1,3-10H3;1-2H3/b16-13+,17-14+;
InChIKeyUAAFPTPLYQXZNZ-NXJYFNHCSA-N
MW350.59 g/mol
LogP7.47
Rot. Bonds6

About ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate

ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate (PubChem CID 144959784) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate.

Molecular Properties

Compound Nameethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate
PubChem CID144959784
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Nameethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate
SMILESC=C/C(=C\C=C(/C)C(C)(C)C)OC(=O)C(C)(CCC)C(C)(C)C.CC
InChIInChI=1S/C21H36O2.C2H6/c1-11-15-21(10,20(7,8)9)18(22)23-17(12-2)14-13-16(3)19(4,5)6;1-2/h12-14H,2,11,15H2,1,3-10H3;1-2H3/b16-13+,17-14+;
InChIKeyUAAFPTPLYQXZNZ-NXJYFNHCSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate?
The IUPAC name of ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate (CID 144959784) is ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate.
What is the SMILES notation for ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate?
The canonical SMILES for ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate is C=C/C(=C\C=C(/C)C(C)(C)C)OC(=O)C(C)(CCC)C(C)(C)C.CC.
What is the InChIKey of ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate?
The InChIKey is UAAFPTPLYQXZNZ-NXJYFNHCSA-N. The full InChI is InChI=1S/C21H36O2.C2H6/c1-11-15-21(10,20(7,8)9)18(22)23-17(12-2)14-13-16(3)19(4,5)6;1-2/h12-14H,2,11,15H2,1,3-10H3;1-2H3/b16-13+,17-14+;.
What are the key properties of ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate?
ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate has a molecular weight of 350.59 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl] 2-tert-butyl-2-methylpentanoate is sourced from PubChem (CID 144959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).