[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate

C25H40O2 — CID 87557905

IUPAC[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC=C/C=C\C=C/C=CC=COC(=O)C(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h14-23H,5-13H2,1-4H3/b15-14?,17-16-,19-18-,21-20?,23-22?
InChIKeyJGQNTASIDBUELN-FEWUURDYSA-N
MW372.59 g/mol
LogP7.84
Rot. Bonds14

About [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate

[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate (PubChem CID 87557905) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
PubChem CID87557905
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC=C/C=C\C=C/C=CC=COC(=O)C(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h14-23H,5-13H2,1-4H3/b15-14?,17-16-,19-18-,21-20?,23-22?
InChIKeyJGQNTASIDBUELN-FEWUURDYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(Z)-oct-1-enyl] 2,2,2-trichloroacetate
CID 102042632
pentadeca-3,5,7-trien-2-one
CID 91106763
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
octa-1,3-dienyl acetate
CID 54107935
(22E)-heptatetraconta-22,24-diene
CID 56629131
heptadeca-2,4,6-trienoic acid
CID 54182900
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate (CID 87557905) is [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate is CCCCCCCCCCC=C/C=C\C=C/C=CC=COC(=O)C(C)(C)C.
What is the InChIKey of [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate?
The InChIKey is JGQNTASIDBUELN-FEWUURDYSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h14-23H,5-13H2,1-4H3/b15-14?,17-16-,19-18-,21-20?,23-22?.
What are the key properties of [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate?
[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate has a molecular weight of 372.59 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87557905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).