butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

C19H31NO4 — CID 69337670

IUPACbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31NO4/c1-2-3-16-24-19(23)12-10-8-6-4-5-7-9-11-15-20-17(21)13-14-18(20)22/h13-14H,2-12,15-16H2,1H3
InChIKeyIJKPKXVBWAYERP-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.77
Rot. Bonds14

About butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69337670) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Namebutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69337670
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namebutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31NO4/c1-2-3-16-24-19(23)12-10-8-6-4-5-7-9-11-15-20-17(21)13-14-18(20)22/h13-14H,2-12,15-16H2,1H3
InChIKeyIJKPKXVBWAYERP-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.77
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

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
AM-10
CID 4618600
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
sodium 11-(N-ethylacrylamido)-undecanoate
CID 101692532
N-Maleoyl-6-NH2hexanoic acid,ET ester
CID 23274571
Methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate
CID 59029690
Methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate
CID 59029722
N-myristoyloxymethylmaleimide
CID 129727658
Methyl 9-(diallylamino)-9-oxononanoate
CID 135391094
Ethyl 10-[bis(prop-2-enyl)amino]-10-oxodecanoate
CID 138969425

Frequently Asked Questions

What is the IUPAC name of butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69337670) is butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is CCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is IJKPKXVBWAYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-16-24-19(23)12-10-8-6-4-5-7-9-11-15-20-17(21)13-14-18(20)22/h13-14H,2-12,15-16H2,1H3.
What are the key properties of butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 337.46 g/mol, XLogP of 3.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69337670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).