(2,5-dioxopyrrol-1-yl) 7-methyloctanoate

C13H19NO4 — CID 138576057

IUPAC(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)6-4-3-5-7-13(17)18-14-11(15)8-9-12(14)16/h8-10H,3-7H2,1-2H3
InChIKeyLRZZXMUVHIVFMW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.98
Rot. Bonds7

About (2,5-dioxopyrrol-1-yl) 7-methyloctanoate

(2,5-dioxopyrrol-1-yl) 7-methyloctanoate (PubChem CID 138576057) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 7-methyloctanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
PubChem CID138576057
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)6-4-3-5-7-13(17)18-14-11(15)8-9-12(14)16/h8-10H,3-7H2,1-2H3
InChIKeyLRZZXMUVHIVFMW-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
methyl 21-methyldocosanoate
CID 14178788
(2,5-dioxopyrrolidin-1-yl) 3-hydroxypropanoate;(2,5-dioxopyrrolidin-1-yl) 5-methylhexanoate;3-methylbutan-1-ol
CID 144847954
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
14-methylpentadecyl 9-methyldecanoate
CID 139914480
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
CID 140560305
ethyl 17-methyloctadecanoate
CID 122524767
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctanoyloxy)lead
CID 140563375

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 7-methyloctanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 7-methyloctanoate (CID 138576057) is (2,5-dioxopyrrol-1-yl) 7-methyloctanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 7-methyloctanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 7-methyloctanoate is CC(C)CCCCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 7-methyloctanoate?
The InChIKey is LRZZXMUVHIVFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(2)6-4-3-5-7-13(17)18-14-11(15)8-9-12(14)16/h8-10H,3-7H2,1-2H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) 7-methyloctanoate?
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate has a molecular weight of 253.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 7-methyloctanoate is sourced from PubChem (CID 138576057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).