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

C34H46O2 — CID 56676430

IUPAC(2-cyclohexylphenyl) (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)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C34H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-34(35)36-33-29-25-24-28-32(33)31-26-21-20-22-27-31/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,28-29,31H,2,5,8,11,14,17,20-23,26-27,30H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBRARBEPBJCEKAU-KUBAVDMBSA-N
MW486.74 g/mol
LogP10.12
Rot. Bonds16

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

(2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 56676430) has the molecular formula C34H46O2 and a molecular weight of 486.74 g/mol. Its IUPAC name is (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID56676430
Molecular FormulaC34H46O2
Molecular Weight486.74 g/mol
Exact Mass486.35
IUPAC Name(2-cyclohexylphenyl) (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)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C34H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-34(35)36-33-29-25-24-28-32(33)31-26-21-20-22-27-31/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,28-29,31H,2,5,8,11,14,17,20-23,26-27,30H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBRARBEPBJCEKAU-KUBAVDMBSA-N
XLogP10.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 510.12
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-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 56676430) is (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (2-cyclohexylphenyl) (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)Oc1ccccc1C1CCCCC1.
What is the InChIKey of (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is BRARBEPBJCEKAU-KUBAVDMBSA-N. The full InChI is InChI=1S/C34H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-34(35)36-33-29-25-24-28-32(33)31-26-21-20-22-27-31/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,28-29,31H,2,5,8,11,14,17,20-23,26-27,30H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 486.74 g/mol, XLogP of 10.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 56676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).