4-(dimethylamino)hex-2-enoic acid

C8H15NO2 — CID 173288981

IUPAC4-(dimethylamino)hex-2-enoic acid
SMILESCCC(C=CC(=O)O)N(C)C
InChIInChI=1S/C8H15NO2/c1-4-7(9(2)3)5-6-8(10)11/h5-7H,4H2,1-3H3,(H,10,11)
InChIKeyGGMGLUJONJPPGI-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.97
Rot. Bonds4

About 4-(dimethylamino)hex-2-enoic acid

4-(dimethylamino)hex-2-enoic acid (PubChem CID 173288981) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(dimethylamino)hex-2-enoic acid.

Molecular Properties

Compound Name4-(dimethylamino)hex-2-enoic acid
PubChem CID173288981
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(dimethylamino)hex-2-enoic acid
SMILESCCC(C=CC(=O)O)N(C)C
InChIInChI=1S/C8H15NO2/c1-4-7(9(2)3)5-6-8(10)11/h5-7H,4H2,1-3H3,(H,10,11)
InChIKeyGGMGLUJONJPPGI-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-ethylhex-2-enoic acid;methane
CID 159220679
(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663107
4-[butan-2-yl(methyl)amino]but-2-enoic acid
CID 76941134
(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid
CID 87178682
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(E)-4-aminohept-2-enoic acid
CID 116940801
(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
CID 116910766
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
CID 159583536
5-(dimethylamino)-2-methyl-6-oxohexanoic acid
CID 126567384

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)hex-2-enoic acid?
The IUPAC name of 4-(dimethylamino)hex-2-enoic acid (CID 173288981) is 4-(dimethylamino)hex-2-enoic acid.
What is the SMILES notation for 4-(dimethylamino)hex-2-enoic acid?
The canonical SMILES for 4-(dimethylamino)hex-2-enoic acid is CCC(C=CC(=O)O)N(C)C.
What is the InChIKey of 4-(dimethylamino)hex-2-enoic acid?
The InChIKey is GGMGLUJONJPPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(9(2)3)5-6-8(10)11/h5-7H,4H2,1-3H3,(H,10,11).
What are the key properties of 4-(dimethylamino)hex-2-enoic acid?
4-(dimethylamino)hex-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)hex-2-enoic acid is sourced from PubChem (CID 173288981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).