2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid

C12H21NO4 — CID 58988459

IUPAC2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid
SMILESCC/C=C/COC(=O)CC(CN(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-17-11(14)8-10(12(15)16)9-13(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+
InChIKeyQXMFZTWQXKYRGK-AATRIKPKSA-N
MW243.30 g/mol
LogP1.15
Rot. Bonds8

About 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid

2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid (PubChem CID 58988459) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid
PubChem CID58988459
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid
SMILESCC/C=C/COC(=O)CC(CN(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-17-11(14)8-10(12(15)16)9-13(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+
InChIKeyQXMFZTWQXKYRGK-AATRIKPKSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
2-(aminomethyl)-3-(dimethylamino)propanoic acid
CID 151961151
bis(nona-2,6-dienyl) butanedioate
CID 172814579
[(Z)-pent-2-enyl] pentanoate
CID 5367937
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
hex-2-enyl hex-3-enoate
CID 71346528
2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride
CID 160536881
(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
CID 139646437
carbamic acid;(Z)-hex-3-ene
CID 158256779
carbamic acid;hex-3-ene
CID 175321124
2,4-dimethylpentan-3-yl [(E)-pent-2-enyl] carbonate
CID 118654590

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid (CID 58988459) is 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid is CC/C=C/COC(=O)CC(CN(C)C)C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid?
The InChIKey is QXMFZTWQXKYRGK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-6-7-17-11(14)8-10(12(15)16)9-13(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+.
What are the key properties of 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid?
2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid is sourced from PubChem (CID 58988459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).