ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate

C25H45NO5 — CID 20563117

IUPACethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate
SMILESCCCCCCCC(C)(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C25H45NO5/c1-4-6-7-10-13-18-25(3,30)19-20-26-21(22(27)16-17-23(26)28)14-11-8-9-12-15-24(29)31-5-2/h21,30H,4-20H2,1-3H3
InChIKeyBIXBZIKASQBYHN-UHFFFAOYSA-N
MW439.64 g/mol
LogP4.95
Rot. Bonds17

About ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate

ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate (PubChem CID 20563117) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate
PubChem CID20563117
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Nameethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate
SMILESCCCCCCCC(C)(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C25H45NO5/c1-4-6-7-10-13-18-25(3,30)19-20-26-21(22(27)16-17-23(26)28)14-11-8-9-12-15-24(29)31-5-2/h21,30H,4-20H2,1-3H3
InChIKeyBIXBZIKASQBYHN-UHFFFAOYSA-N
XLogP4.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate (CID 20563117) is ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate is CCCCCCCC(C)(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The InChIKey is BIXBZIKASQBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO5/c1-4-6-7-10-13-18-25(3,30)19-20-26-21(22(27)16-17-23(26)28)14-11-8-9-12-15-24(29)31-5-2/h21,30H,4-20H2,1-3H3.
What are the key properties of ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate?
ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate has a molecular weight of 439.64 g/mol, XLogP of 4.95, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(3-hydroxy-3-methyldecyl)-3,6-dioxopiperidin-2-yl]heptanoate is sourced from PubChem (CID 20563117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).