(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate

C29H40O2 — CID 88761657

IUPAC(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C\C=C/C=C/C=C\C=C\C(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C29H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h13-24H,5-12H2,1-4H3/b14-13-,16-15-,18-17+,20-19-,22-21+
InChIKeyLBWCGARJTXIFEL-OXLILDHXSA-N
MW420.64 g/mol
LogP8.44
Rot. Bonds14

About (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate

(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate (PubChem CID 88761657) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
PubChem CID88761657
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C\C=C/C=C/C=C\C=C\C(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C29H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h13-24H,5-12H2,1-4H3/b14-13-,16-15-,18-17+,20-19-,22-21+
InChIKeyLBWCGARJTXIFEL-OXLILDHXSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate
CID 54466763
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
icosa-2,4-dieneperoxoic acid
CID 174983513
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate (CID 88761657) is (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate is CCCCCCCCC/C=C\C=C/C=C/C=C\C=C\C(=O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate?
The InChIKey is LBWCGARJTXIFEL-OXLILDHXSA-N. The full InChI is InChI=1S/C29H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h13-24H,5-12H2,1-4H3/b14-13-,16-15-,18-17+,20-19-,22-21+.
What are the key properties of (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate?
(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate has a molecular weight of 420.64 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 88761657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).