3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid

C9H17NO2 — CID 54416326

IUPAC3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)(CC)N(C)C
InChIInChI=1S/C9H17NO2/c1-6-9(3,10(4)5)7(2)8(11)12/h2,6H2,1,3-5H3,(H,11,12)
InChIKeyVXRRHKXBTWOPKS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds4

About 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid

3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid (PubChem CID 54416326) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid
PubChem CID54416326
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)(CC)N(C)C
InChIInChI=1S/C9H17NO2/c1-6-9(3,10(4)5)7(2)8(11)12/h2,6H2,1,3-5H3,(H,11,12)
InChIKeyVXRRHKXBTWOPKS-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
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

2-[bis(2-carboxybutan-2-yl)amino]-2-methylbutanoic acid
CID 88755093
5-(dimethylamino)-5-methylhept-1-yn-4-one
CID 79052447
3-chloro-3-hydroxy-2-methylidenepentanoic acid
CID 23500944
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
CID 175912914
CID 175912914
2-(dimethylamino)-1-(furan-3-yl)-2-methylbutan-1-one
CID 79064147
2-(dimethylamino)-2-methyl-1-(4-phenylphenyl)butan-1-one
CID 79057003
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
2-(diethylamino)-2-methylbutanoic acid
CID 43803567
3-amino-3-ethyl-2-methylidenehexanoic acid
CID 174850804
4-(dimethylamino)-2-ethyl-N,N,2,4-tetramethylpentanamide
CID 90739984
[ethyl(methyl)phosphoryl]formic acid
CID 87463056

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid?
The IUPAC name of 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid (CID 54416326) is 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid?
The canonical SMILES for 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(C)(CC)N(C)C.
What is the InChIKey of 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid?
The InChIKey is VXRRHKXBTWOPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-9(3,10(4)5)7(2)8(11)12/h2,6H2,1,3-5H3,(H,11,12).
What are the key properties of 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid?
3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 54416326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).