ethyl 2-acetyl-5-(diethylamino)pentanoate

C13H25NO3 — CID 12600582

IUPACethyl 2-acetyl-5-(diethylamino)pentanoate
SMILESCCOC(=O)C(CCCN(CC)CC)C(C)=O
InChIInChI=1S/C13H25NO3/c1-5-14(6-2)10-8-9-12(11(4)15)13(16)17-7-3/h12H,5-10H2,1-4H3
InChIKeyADNRDYIDBPROOQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.88
Rot. Bonds9

About ethyl 2-acetyl-5-(diethylamino)pentanoate

ethyl 2-acetyl-5-(diethylamino)pentanoate (PubChem CID 12600582) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-acetyl-5-(diethylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-(diethylamino)pentanoate
PubChem CID12600582
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-acetyl-5-(diethylamino)pentanoate
SMILESCCOC(=O)C(CCCN(CC)CC)C(C)=O
InChIInChI=1S/C13H25NO3/c1-5-14(6-2)10-8-9-12(11(4)15)13(16)17-7-3/h12H,5-10H2,1-4H3
InChIKeyADNRDYIDBPROOQ-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-(diethylamino)pentanoate?
The IUPAC name of ethyl 2-acetyl-5-(diethylamino)pentanoate (CID 12600582) is ethyl 2-acetyl-5-(diethylamino)pentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-(diethylamino)pentanoate?
The canonical SMILES for ethyl 2-acetyl-5-(diethylamino)pentanoate is CCOC(=O)C(CCCN(CC)CC)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-(diethylamino)pentanoate?
The InChIKey is ADNRDYIDBPROOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-14(6-2)10-8-9-12(11(4)15)13(16)17-7-3/h12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5-(diethylamino)pentanoate?
ethyl 2-acetyl-5-(diethylamino)pentanoate has a molecular weight of 243.35 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-(diethylamino)pentanoate is sourced from PubChem (CID 12600582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).