2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate

C27H45NO9 — CID 19771509

IUPAC2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)C(=O)CC(=O)OCCN(CCOC(=O)CC(=O)C(C)(C)C)CCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C27H45NO9/c1-25(2,3)19(29)16-22(32)35-13-10-28(11-14-36-23(33)17-20(30)26(4,5)6)12-15-37-24(34)18-21(31)27(7,8)9/h10-18H2,1-9H3
InChIKeyKOPPXEJMZDHVOM-UHFFFAOYSA-N
MW527.66 g/mol
LogP2.93
Rot. Bonds15

About 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate

2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate (PubChem CID 19771509) has the molecular formula C27H45NO9 and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
PubChem CID19771509
Molecular FormulaC27H45NO9
Molecular Weight527.66 g/mol
Exact Mass527.31
IUPAC Name2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)C(=O)CC(=O)OCCN(CCOC(=O)CC(=O)C(C)(C)C)CCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C27H45NO9/c1-25(2,3)19(29)16-22(32)35-13-10-28(11-14-36-23(33)17-20(30)26(4,5)6)12-15-37-24(34)18-21(31)27(7,8)9/h10-18H2,1-9H3
InChIKeyKOPPXEJMZDHVOM-UHFFFAOYSA-N
XLogP2.93
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 87294049
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ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
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CID 57115648
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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate?
The IUPAC name of 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate (CID 19771509) is 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate is CC(C)(C)C(=O)CC(=O)OCCN(CCOC(=O)CC(=O)C(C)(C)C)CCOC(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate?
The InChIKey is KOPPXEJMZDHVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO9/c1-25(2,3)19(29)16-22(32)35-13-10-28(11-14-36-23(33)17-20(30)26(4,5)6)12-15-37-24(34)18-21(31)27(7,8)9/h10-18H2,1-9H3.
What are the key properties of 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate?
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate has a molecular weight of 527.66 g/mol, XLogP of 2.93, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 19771509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).