4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione

C27H44BNO4 — CID 143159504

IUPAC4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione
SMILESC=C(C)CCCC/C=B/C(CC/C=C(/C)CC(C)C(=O)CCCC1CC(=O)NC(=O)C1)OC
InChIInChI=1S/C27H44BNO4/c1-20(2)11-7-6-8-16-28-25(33-5)15-9-12-21(3)17-22(4)24(30)14-10-13-23-18-26(31)29-27(32)19-23/h12,16,22-23,25H,1,6-11,13-15,17-19H2,2-5H3,(H,29,31,32)/b21-12-
InChIKeyPCDASPWBAOGKJF-MTJSOVHGSA-N
MW457.46 g/mol
LogP5.15
Rot. Bonds17

About 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione

4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione (PubChem CID 143159504) has the molecular formula C27H44BNO4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione
PubChem CID143159504
Molecular FormulaC27H44BNO4
Molecular Weight457.46 g/mol
Exact Mass457.34
IUPAC Name4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione
SMILESC=C(C)CCCC/C=B/C(CC/C=C(/C)CC(C)C(=O)CCCC1CC(=O)NC(=O)C1)OC
InChIInChI=1S/C27H44BNO4/c1-20(2)11-7-6-8-16-28-25(33-5)15-9-12-21(3)17-22(4)24(30)14-10-13-23-18-26(31)29-27(32)19-23/h12,16,22-23,25H,1,6-11,13-15,17-19H2,2-5H3,(H,29,31,32)/b21-12-
InChIKeyPCDASPWBAOGKJF-MTJSOVHGSA-N
XLogP5.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione (CID 143159504) is 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione is C=C(C)CCCC/C=B/C(CC/C=C(/C)CC(C)C(=O)CCCC1CC(=O)NC(=O)C1)OC.
What is the InChIKey of 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione?
The InChIKey is PCDASPWBAOGKJF-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H44BNO4/c1-20(2)11-7-6-8-16-28-25(33-5)15-9-12-21(3)17-22(4)24(30)14-10-13-23-18-26(31)29-27(32)19-23/h12,16,22-23,25H,1,6-11,13-15,17-19H2,2-5H3,(H,29,31,32)/b21-12-.
What are the key properties of 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione?
4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione has a molecular weight of 457.46 g/mol, XLogP of 5.15, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione is sourced from PubChem (CID 143159504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).