5-(diethylamino)pentyl (E)-but-2-enoate

C13H25NO2 — CID 87067527

IUPAC5-(diethylamino)pentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCN(CC)CC
InChIInChI=1S/C13H25NO2/c1-4-10-13(15)16-12-9-7-8-11-14(5-2)6-3/h4,10H,5-9,11-12H2,1-3H3/b10-4+
InChIKeyBVWMGGIZYJWGKV-ONNFQVAWSA-N
MW227.35 g/mol
LogP2.62
Rot. Bonds9

About 5-(diethylamino)pentyl (E)-but-2-enoate

5-(diethylamino)pentyl (E)-but-2-enoate (PubChem CID 87067527) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-(diethylamino)pentyl (E)-but-2-enoate.

Molecular Properties

Compound Name5-(diethylamino)pentyl (E)-but-2-enoate
PubChem CID87067527
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name5-(diethylamino)pentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCN(CC)CC
InChIInChI=1S/C13H25NO2/c1-4-10-13(15)16-12-9-7-8-11-14(5-2)6-3/h4,10H,5-9,11-12H2,1-3H3/b10-4+
InChIKeyBVWMGGIZYJWGKV-ONNFQVAWSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)pentyl hexa-2,4-dienoate
CID 54508576
6-(diethylamino)hexyl (2E,4E)-hexa-2,4-dienoate
CID 21249786
4-[ethyl(methyl)amino]butyl (E)-but-2-enoate
CID 87067638
dodecyl (E)-but-2-enoate
CID 5462914
4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
CID 91698954
4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
CID 91698956
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
CID 173301568
bis[4-(diethylamino)butyl] propanedioate
CID 156562858
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
CID 102116794
5-(dimethylamino)pentyl hexa-2,4-dienoate
CID 54421505

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)pentyl (E)-but-2-enoate?
The IUPAC name of 5-(diethylamino)pentyl (E)-but-2-enoate (CID 87067527) is 5-(diethylamino)pentyl (E)-but-2-enoate.
What is the SMILES notation for 5-(diethylamino)pentyl (E)-but-2-enoate?
The canonical SMILES for 5-(diethylamino)pentyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCN(CC)CC.
What is the InChIKey of 5-(diethylamino)pentyl (E)-but-2-enoate?
The InChIKey is BVWMGGIZYJWGKV-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-10-13(15)16-12-9-7-8-11-14(5-2)6-3/h4,10H,5-9,11-12H2,1-3H3/b10-4+.
What are the key properties of 5-(diethylamino)pentyl (E)-but-2-enoate?
5-(diethylamino)pentyl (E)-but-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)pentyl (E)-but-2-enoate is sourced from PubChem (CID 87067527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).