1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate

C26H29NO4 — CID 122234669

IUPAC1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate
SMILESCC(=C=CCCCN1C(=O)c2ccccc2C1=O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c1-17(25(30)31-26-14-18-11-19(15-26)13-20(12-18)16-26)7-3-2-6-10-27-23(28)21-8-4-5-9-22(21)24(27)29/h3-5,8-9,18-20H,2,6,10-16H2,1H3
InChIKeyDHUNNKNZETUHMA-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.68
Rot. Bonds6

About 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate

1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate (PubChem CID 122234669) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate.

Molecular Properties

Compound Name1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate
PubChem CID122234669
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate
SMILESCC(=C=CCCCN1C(=O)c2ccccc2C1=O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c1-17(25(30)31-26-14-18-11-19(15-26)13-20(12-18)16-26)7-3-2-6-10-27-23(28)21-8-4-5-9-22(21)24(27)29/h3-5,8-9,18-20H,2,6,10-16H2,1H3
InChIKeyDHUNNKNZETUHMA-UHFFFAOYSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.68
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate?
The IUPAC name of 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate (CID 122234669) is 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate.
What is the SMILES notation for 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate?
The canonical SMILES for 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate is CC(=C=CCCCN1C(=O)c2ccccc2C1=O)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate?
The InChIKey is DHUNNKNZETUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17(25(30)31-26-14-18-11-19(15-26)13-20(12-18)16-26)7-3-2-6-10-27-23(28)21-8-4-5-9-22(21)24(27)29/h3-5,8-9,18-20H,2,6,10-16H2,1H3.
What are the key properties of 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate?
1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate has a molecular weight of 419.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 7-(1,3-dioxoisoindol-2-yl)-2-methylhepta-2,3-dienoate is sourced from PubChem (CID 122234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).