2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione

C46H75NO4 — CID 129190512

IUPAC2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione
SMILESCCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCC/C=C1\C/C=C(/CCCCC)C(CCCCC)CCC1
InChIInChI=1S/C46H75NO4/c1-4-7-10-11-14-17-24-36-50-44(38-47-45(48)42-32-22-23-33-43(42)46(47)49)51-37-25-18-15-12-13-16-21-27-39-28-26-31-40(29-19-8-5-2)41(35-34-39)30-20-9-6-3/h22-23,27,32-33,35,40,44H,4-21,24-26,28-31,34,36-38H2,1-3H3/b39-27-,41-35-
InChIKeyFJWCXKHTGHEFNU-HFYYKHEOSA-N
MW706.11 g/mol
LogP13.33
Rot. Bonds29

About 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione

2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione (PubChem CID 129190512) has the molecular formula C46H75NO4 and a molecular weight of 706.11 g/mol. Its IUPAC name is 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione
PubChem CID129190512
Molecular FormulaC46H75NO4
Molecular Weight706.11 g/mol
Exact Mass705.57
IUPAC Name2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione
SMILESCCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCC/C=C1\C/C=C(/CCCCC)C(CCCCC)CCC1
InChIInChI=1S/C46H75NO4/c1-4-7-10-11-14-17-24-36-50-44(38-47-45(48)42-32-22-23-33-43(42)46(47)49)51-37-25-18-15-12-13-16-21-27-39-28-26-31-40(29-19-8-5-2)41(35-34-39)30-20-9-6-3/h22-23,27,32-33,35,40,44H,4-21,24-26,28-31,34,36-38H2,1-3H3/b39-27-,41-35-
InChIKeyFJWCXKHTGHEFNU-HFYYKHEOSA-N
XLogP13.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione (CID 129190512) is 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione is CCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCC/C=C1\C/C=C(/CCCCC)C(CCCCC)CCC1.
What is the InChIKey of 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione?
The InChIKey is FJWCXKHTGHEFNU-HFYYKHEOSA-N. The full InChI is InChI=1S/C46H75NO4/c1-4-7-10-11-14-17-24-36-50-44(38-47-45(48)42-32-22-23-33-43(42)46(47)49)51-37-25-18-15-12-13-16-21-27-39-28-26-31-40(29-19-8-5-2)41(35-34-39)30-20-9-6-3/h22-23,27,32-33,35,40,44H,4-21,24-26,28-31,34,36-38H2,1-3H3/b39-27-,41-35-.
What are the key properties of 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione?
2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione has a molecular weight of 706.11 g/mol, XLogP of 13.33, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 129190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).