[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C30H48O2 — CID 5275514

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H48O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-32-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+
InChIKeyYNBJYBZLJPOQTG-CEJSVNTQSA-N
MW440.71 g/mol
LogP9.37
Rot. Bonds15

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 5275514) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID5275514
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H48O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-32-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+
InChIKeyYNBJYBZLJPOQTG-CEJSVNTQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 5275514) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is YNBJYBZLJPOQTG-CEJSVNTQSA-N. The full InChI is InChI=1S/C30H48O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-32-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-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 [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5275514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).