2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate

C48H66O4 — CID 87381557

IUPAC2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCCc1ccc(OC(=O)/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)cc1
InChIInChI=1S/C48H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(49)51-44-43-45-39-41-46(42-40-45)52-48(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-42H,3-18,43-44H2,1-2H3/b21-19+,22-20+,25-23+,26-24+,29-27+,30-28+,33-31+,34-32+,37-35+,38-36+
InChIKeyQQONQSDIMYJUKR-UXFZXDBVSA-N
MW707.05 g/mol
LogP13.52
Rot. Bonds30

About 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate

2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate (PubChem CID 87381557) has the molecular formula C48H66O4 and a molecular weight of 707.05 g/mol. Its IUPAC name is 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
PubChem CID87381557
Molecular FormulaC48H66O4
Molecular Weight707.05 g/mol
Exact Mass706.50
IUPAC Name2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCCc1ccc(OC(=O)/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)cc1
InChIInChI=1S/C48H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(49)51-44-43-45-39-41-46(42-40-45)52-48(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-42H,3-18,43-44H2,1-2H3/b21-19+,22-20+,25-23+,26-24+,29-27+,30-28+,33-31+,34-32+,37-35+,38-36+
InChIKeyQQONQSDIMYJUKR-UXFZXDBVSA-N
XLogP13.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
CID 10781739
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 88761657
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate (CID 87381557) is 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCCc1ccc(OC(=O)/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)cc1.
What is the InChIKey of 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The InChIKey is QQONQSDIMYJUKR-UXFZXDBVSA-N. The full InChI is InChI=1S/C48H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(49)51-44-43-45-39-41-46(42-40-45)52-48(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-42H,3-18,43-44H2,1-2H3/b21-19+,22-20+,25-23+,26-24+,29-27+,30-28+,33-31+,34-32+,37-35+,38-36+.
What are the key properties of 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate has a molecular weight of 707.05 g/mol, XLogP of 13.52, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).