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

C27H48O2 — CID 56935987

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+
InChIKeyAPTQJZOTWYEACL-HWHBRYGOSA-N
MW404.68 g/mol
LogP8.87
Rot. Bonds18

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

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate (PubChem CID 56935987) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate
PubChem CID56935987
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+
InChIKeyAPTQJZOTWYEACL-HWHBRYGOSA-N
XLogP8.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate with MolForge

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Oleyl Oleate
CID 5364672
Decyl Oleate
CID 5363234
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Cetyl Oleate
CID 5377655
Lauryl Oleate
CID 6437535

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate (CID 56935987) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate is CCCCCCCCCCCC(=O)OC/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] dodecanoate?
The InChIKey is APTQJZOTWYEACL-HWHBRYGOSA-N. The full InChI is InChI=1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate has a molecular weight of 404.68 g/mol, XLogP of 8.87, 18 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] dodecanoate is sourced from PubChem (CID 56935987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).