ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate

C30H48O2 — CID 87405098

IUPACethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
SMILESCCCC=CC(C/C=C(\C)CCC=C(C)C)=C(C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C30H48O2/c1-9-11-12-19-28(22-20-26(7)17-13-15-24(3)4)29(30(31)32-10-2)23-21-27(8)18-14-16-25(5)6/h12,15-16,19-21H,9-11,13-14,17-18,22-23H2,1-8H3/b19-12?,26-20+,27-21+,29-28?
InChIKeyJBGHKEAAJOODAQ-ATWYPMMOSA-N
MW440.71 g/mol
LogP9.37
Rot. Bonds15

About ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate

ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate (PubChem CID 87405098) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate.

Molecular Properties

Compound Nameethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
PubChem CID87405098
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Nameethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
SMILESCCCC=CC(C/C=C(\C)CCC=C(C)C)=C(C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C30H48O2/c1-9-11-12-19-28(22-20-26(7)17-13-15-24(3)4)29(30(31)32-10-2)23-21-27(8)18-14-16-25(5)6/h12,15-16,19-21H,9-11,13-14,17-18,22-23H2,1-8H3/b19-12?,26-20+,27-21+,29-28?
InChIKeyJBGHKEAAJOODAQ-ATWYPMMOSA-N
XLogP9.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The IUPAC name of ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate (CID 87405098) is ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate.
What is the SMILES notation for ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The canonical SMILES for ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate is CCCC=CC(C/C=C(\C)CCC=C(C)C)=C(C/C=C(\C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The InChIKey is JBGHKEAAJOODAQ-ATWYPMMOSA-N. The full InChI is InChI=1S/C30H48O2/c1-9-11-12-19-28(22-20-26(7)17-13-15-24(3)4)29(30(31)32-10-2)23-21-27(8)18-14-16-25(5)6/h12,15-16,19-21H,9-11,13-14,17-18,22-23H2,1-8H3/b19-12?,26-20+,27-21+,29-28?.
What are the key properties of ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate has a molecular weight of 440.71 g/mol, XLogP of 9.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate is sourced from PubChem (CID 87405098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).