(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate

C40H71NO6 — CID 76686515

IUPAC(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCCC=CCCCCCOC(=O)CC(=O)OCCCCCC=CCCCCCCCC1
InChIInChI=1S/C40H71NO6/c1-41(2)33-29-32-38(42)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-34-45-39(43)36-40(44)46-35-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3
InChIKeyORXGGSASKKUTLF-UHFFFAOYSA-N
MW662.01 g/mol
LogP10.20
Rot. Bonds5

About (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate

(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate (PubChem CID 76686515) has the molecular formula C40H71NO6 and a molecular weight of 662.01 g/mol. Its IUPAC name is (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate
PubChem CID76686515
Molecular FormulaC40H71NO6
Molecular Weight662.01 g/mol
Exact Mass661.53
IUPAC Name(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCCC=CCCCCCOC(=O)CC(=O)OCCCCCC=CCCCCCCCC1
InChIInChI=1S/C40H71NO6/c1-41(2)33-29-32-38(42)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-34-45-39(43)36-40(44)46-35-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3
InChIKeyORXGGSASKKUTLF-UHFFFAOYSA-N
XLogP10.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.01
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate?
The IUPAC name of (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate (CID 76686515) is (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate.
What is the SMILES notation for (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate?
The canonical SMILES for (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OC1CCCCCCCCC=CCCCCCOC(=O)CC(=O)OCCCCCC=CCCCCCCCC1.
What is the InChIKey of (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate?
The InChIKey is ORXGGSASKKUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71NO6/c1-41(2)33-29-32-38(42)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-34-45-39(43)36-40(44)46-35-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3.
What are the key properties of (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate?
(2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate has a molecular weight of 662.01 g/mol, XLogP of 10.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1,5-dioxacyclohexatriaconta-11,30-dien-21-yl) 4-(dimethylamino)butanoate is sourced from PubChem (CID 76686515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).