2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate

C28H42N2O2 — CID 6434946

IUPAC2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CCOC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H42N2O2/c1-24(2)10-8-11-25(3)12-9-13-26(4)16-17-29-18-20-30(21-19-29)22-23-32-28(31)27-14-6-5-7-15-27/h5-7,10,12,14-16H,8-9,11,13,17-23H2,1-4H3/b25-12+,26-16+
InChIKeyJMLCRXQCCYNATI-CVWOJKRYSA-N
MW438.66 g/mol
LogP5.88
Rot. Bonds12

About 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate

2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate (PubChem CID 6434946) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate
PubChem CID6434946
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CCOC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H42N2O2/c1-24(2)10-8-11-25(3)12-9-13-26(4)16-17-29-18-20-30(21-19-29)22-23-32-28(31)27-14-6-5-7-15-27/h5-7,10,12,14-16H,8-9,11,13,17-23H2,1-4H3/b25-12+,26-16+
InChIKeyJMLCRXQCCYNATI-CVWOJKRYSA-N
XLogP5.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate (CID 6434946) is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CCOC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate?
The InChIKey is JMLCRXQCCYNATI-CVWOJKRYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-24(2)10-8-11-25(3)12-9-13-26(4)16-17-29-18-20-30(21-19-29)22-23-32-28(31)27-14-6-5-7-15-27/h5-7,10,12,14-16H,8-9,11,13,17-23H2,1-4H3/b25-12+,26-16+.
What are the key properties of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate?
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate has a molecular weight of 438.66 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate is sourced from PubChem (CID 6434946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).