buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate

C20H38N2O3 — CID 134229653

IUPACbuta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate
SMILESC=CC=C.CCC(C(=O)OC(=O)C(CC)N(CC)CC)N(CC)CC
InChIInChI=1S/C16H32N2O3.C4H6/c1-7-13(17(9-3)10-4)15(19)21-16(20)14(8-2)18(11-5)12-6;1-3-4-2/h13-14H,7-12H2,1-6H3;3-4H,1-2H2
InChIKeyMIAMPAZQFOAYDW-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.66
Rot. Bonds11

About buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate

buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate (PubChem CID 134229653) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate.

Molecular Properties

Compound Namebuta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate
PubChem CID134229653
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Namebuta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate
SMILESC=CC=C.CCC(C(=O)OC(=O)C(CC)N(CC)CC)N(CC)CC
InChIInChI=1S/C16H32N2O3.C4H6/c1-7-13(17(9-3)10-4)15(19)21-16(20)14(8-2)18(11-5)12-6;1-3-4-2/h13-14H,7-12H2,1-6H3;3-4H,1-2H2
InChIKeyMIAMPAZQFOAYDW-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(diethylamino)butanoate
CID 30030921
(2-ethoxy-2-oxoethyl) 2-(diethylamino)butanoate
CID 75468084
2-[ethyl(2-hydroxyethyl)amino]butanamide
CID 62900659
dimethyl (2S)-2-(diethylamino)butanedioate
CID 7060831
(3S)-3-(diethylamino)-5-methylheptan-4-one
CID 130436608
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
CID 64660529
1-(diethylamino)prop-2-enyl prop-2-enoate
CID 87565794
(5S)-5-(diethylamino)-2,3-dimethylheptan-4-one
CID 130410390
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
buta-1,3-diene;propanoic acid
CID 175603482
3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
CID 62900252

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate?
The IUPAC name of buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate (CID 134229653) is buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate.
What is the SMILES notation for buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate?
The canonical SMILES for buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate is C=CC=C.CCC(C(=O)OC(=O)C(CC)N(CC)CC)N(CC)CC.
What is the InChIKey of buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate?
The InChIKey is MIAMPAZQFOAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3.C4H6/c1-7-13(17(9-3)10-4)15(19)21-16(20)14(8-2)18(11-5)12-6;1-3-4-2/h13-14H,7-12H2,1-6H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate?
buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate has a molecular weight of 354.54 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate is sourced from PubChem (CID 134229653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).