3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid

C9H17NO2 — CID 173156735

IUPAC3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid
SMILESCC=C(CN(C)C)C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-5-8(6-10(3)4)7(2)9(11)12/h5,7H,6H2,1-4H3,(H,11,12)
InChIKeyZVKCGRNZSVUDBV-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.22
Rot. Bonds4

About 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid

3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid (PubChem CID 173156735) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid
PubChem CID173156735
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid
SMILESCC=C(CN(C)C)C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-5-8(6-10(3)4)7(2)9(11)12/h5,7H,6H2,1-4H3,(H,11,12)
InChIKeyZVKCGRNZSVUDBV-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid (CID 173156735) is 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid is CC=C(CN(C)C)C(C)C(=O)O.
What is the InChIKey of 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid?
The InChIKey is ZVKCGRNZSVUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(6-10(3)4)7(2)9(11)12/h5,7H,6H2,1-4H3,(H,11,12).
What are the key properties of 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid?
3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-2-methylpent-3-enoic acid is sourced from PubChem (CID 173156735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).