4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid

C13H21NO4 — CID 175270583

IUPAC4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid
SMILESC=C(C)C(=O)OCC(C(C)=C(C)C(=O)O)N(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)13(17)18-7-11(14(5)6)9(3)10(4)12(15)16/h11H,1,7H2,2-6H3,(H,15,16)
InChIKeySJXVOPAVCQXECU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.46
Rot. Bonds6

About 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid

4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid (PubChem CID 175270583) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid
PubChem CID175270583
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid
SMILESC=C(C)C(=O)OCC(C(C)=C(C)C(=O)O)N(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)13(17)18-7-11(14(5)6)9(3)10(4)12(15)16/h11H,1,7H2,2-6H3,(H,15,16)
InChIKeySJXVOPAVCQXECU-UHFFFAOYSA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-3-fluorobut-3-enyl] 2-methylprop-2-enoate
CID 175067527
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
2,3,3-trimethoxypropyl 2-methylprop-2-enoate
CID 123499997
zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
CID 160963047

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid?
The IUPAC name of 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid (CID 175270583) is 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid.
What is the SMILES notation for 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid?
The canonical SMILES for 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid is C=C(C)C(=O)OCC(C(C)=C(C)C(=O)O)N(C)C.
What is the InChIKey of 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid?
The InChIKey is SJXVOPAVCQXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)13(17)18-7-11(14(5)6)9(3)10(4)12(15)16/h11H,1,7H2,2-6H3,(H,15,16).
What are the key properties of 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid?
4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid is sourced from PubChem (CID 175270583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).