propan-2-yl (E)-4-(dimethylamino)but-2-enoate

C9H17NO2 — CID 143826764

IUPACpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCC(C)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)12-9(11)6-5-7-10(3)4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZMTXQRSUPABXGX-AATRIKPKSA-N
MW171.24 g/mol
LogP1.06
Rot. Bonds4

About propan-2-yl (E)-4-(dimethylamino)but-2-enoate

propan-2-yl (E)-4-(dimethylamino)but-2-enoate (PubChem CID 143826764) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propan-2-yl (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-(dimethylamino)but-2-enoate
PubChem CID143826764
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCC(C)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)12-9(11)6-5-7-10(3)4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZMTXQRSUPABXGX-AATRIKPKSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)ethyl hexa-2,4-dienoate
CID 86091
Ammonium, (3-carboxyallyl)trimethyl-, perchlorate, methyl ester
CID 6434398
ethyl (2E)-4-(azetidin-1-yl)but-2-enoate
CID 165463746
2-(Diethylamino) ethylcrotonate
CID 5476376
(2E,2'E)-Dimethyl 4,4'-(methylazanediyl)bis(but-2-enoate)
CID 12172463
Methylacryloxyethyltrimethyl ammonium chloride
CID 129886976
ethyl (E)-4-(dimethylamino)but-2-enoate
CID 9834026
(E)-methyl 4-(dimethylamino)but-2-enoate
CID 15870798
(E)-methyl 4-(dimethylamino)but-2-enoate hydrochloride
CID 21917320
(E)-ethyl 4-(dimethylamino)but-2-enoate hydrochloride
CID 86662505
3VW7Yjj3Z3
CID 89193388
ethyl (Z)-4-(dimethylamino)-2-fluorobut-2-enoate
CID 167487179

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-(dimethylamino)but-2-enoate (CID 143826764) is propan-2-yl (E)-4-(dimethylamino)but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-(dimethylamino)but-2-enoate is CC(C)OC(=O)/C=C/CN(C)C.
What is the InChIKey of propan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The InChIKey is ZMTXQRSUPABXGX-AATRIKPKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)12-9(11)6-5-7-10(3)4/h5-6,8H,7H2,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-4-(dimethylamino)but-2-enoate?
propan-2-yl (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 143826764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).