(2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C31H42O2 — CID 46830356

IUPAC(2-propan-2-ylphenyl) (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)Oc1ccccc1C(C)C
InChIInChI=1S/C31H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(32)33-30-26-24-23-25-29(30)28(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28H,4,7,10,13,16,19,22,27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyFNOXYRWLTCYICQ-YNUSHXQLSA-N
MW446.68 g/mol
LogP9.19
Rot. Bonds16

About (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 46830356) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID46830356
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name(2-propan-2-ylphenyl) (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)Oc1ccccc1C(C)C
InChIInChI=1S/C31H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(32)33-30-26-24-23-25-29(30)28(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28H,4,7,10,13,16,19,22,27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyFNOXYRWLTCYICQ-YNUSHXQLSA-N
XLogP9.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 59.19
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-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 46830356) is (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (2-propan-2-ylphenyl) (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)Oc1ccccc1C(C)C.
What is the InChIKey of (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is FNOXYRWLTCYICQ-YNUSHXQLSA-N. The full InChI is InChI=1S/C31H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(32)33-30-26-24-23-25-29(30)28(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28H,4,7,10,13,16,19,22,27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 446.68 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 46830356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).