[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C34H48O2 — CID 11182214

IUPAC[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33(35)36-34-31(29(2)3)26-25-27-32(34)30(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,25-27,29-30H,6,9,12,15,18,21,24,28H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyCHIRWFQKAWHTEA-XTJKPUCJSA-N
MW488.76 g/mol
LogP10.32
Rot. Bonds17

About [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 11182214) has the molecular formula C34H48O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID11182214
Molecular FormulaC34H48O2
Molecular Weight488.76 g/mol
Exact Mass488.37
IUPAC Name[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33(35)36-34-31(29(2)3)26-25-27-32(34)30(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,25-27,29-30H,6,9,12,15,18,21,24,28H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyCHIRWFQKAWHTEA-XTJKPUCJSA-N
XLogP10.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 11182214) is [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is CHIRWFQKAWHTEA-XTJKPUCJSA-N. The full InChI is InChI=1S/C34H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33(35)36-34-31(29(2)3)26-25-27-32(34)30(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,25-27,29-30H,6,9,12,15,18,21,24,28H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 488.76 g/mol, XLogP of 10.32, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 11182214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).