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

C30H48O2 — CID 123712609

IUPACethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
SMILESCCCC=CC(CC=C(C)CCC=C(C)C)=C(CC=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
InChIKeyJBGHKEAAJOODAQ-UHFFFAOYSA-N
MW440.71 g/mol
LogP9.37
Rot. Bonds15

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

ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate (PubChem CID 123712609) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
PubChem CID123712609
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Nameethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate
SMILESCCCC=CC(CC=C(C)CCC=C(C)C)=C(CC=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
InChIKeyJBGHKEAAJOODAQ-UHFFFAOYSA-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'}

Analyze ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate with MolForge

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Related Compounds

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CID 5352771
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate
CID 56935988
2-Propenoic acid, 3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl ester
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CID 11094816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The IUPAC name of ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate (CID 123712609) is ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate.
What is the SMILES notation for ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The canonical SMILES for ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate is CCCC=CC(CC=C(C)CCC=C(C)C)=C(CC=C(C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
The InChIKey is JBGHKEAAJOODAQ-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate?
ethyl 2-(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 2-(3,7-dimethylocta-2,6-dienyl)-6,10-dimethyl-3-pent-1-enylundeca-2,5,9-trienoate is sourced from PubChem (CID 123712609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).