1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C21H31NO8 — CID 89174493

IUPAC1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31NO8/c1-4-20(25)29-16(2)27-14-8-9-15-28-17(3)30-21(26)10-6-5-7-13-22-18(23)11-12-19(22)24/h4,11-12,16-17H,1,5-10,13-15H2,2-3H3
InChIKeyZOFPUNCDPLQVHN-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.25
Rot. Bonds16

About 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 89174493) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID89174493
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31NO8/c1-4-20(25)29-16(2)27-14-8-9-15-28-17(3)30-21(26)10-6-5-7-13-22-18(23)11-12-19(22)24/h4,11-12,16-17H,1,5-10,13-15H2,2-3H3
InChIKeyZOFPUNCDPLQVHN-UHFFFAOYSA-N
XLogP2.25
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 89174493) is 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is C=CC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is ZOFPUNCDPLQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO8/c1-4-20(25)29-16(2)27-14-8-9-15-28-17(3)30-21(26)10-6-5-7-13-22-18(23)11-12-19(22)24/h4,11-12,16-17H,1,5-10,13-15H2,2-3H3.
What are the key properties of 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 425.48 g/mol, XLogP of 2.25, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-prop-2-enoyloxyethoxy)butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 89174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).