6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid

C9H17NO3 — CID 57111694

IUPAC6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(O)CN(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(11)6-10(2)3/h4,8,11H,5-6H2,1-3H3,(H,12,13)
InChIKeyINHGNEINXPBUSX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.33
Rot. Bonds5

About 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid

6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid (PubChem CID 57111694) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid
PubChem CID57111694
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(O)CN(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(11)6-10(2)3/h4,8,11H,5-6H2,1-3H3,(H,12,13)
InChIKeyINHGNEINXPBUSX-UHFFFAOYSA-N
XLogP0.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid (CID 57111694) is 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid is CC(=CCC(O)CN(C)C)C(=O)O.
What is the InChIKey of 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is INHGNEINXPBUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(11)6-10(2)3/h4,8,11H,5-6H2,1-3H3,(H,12,13).
What are the key properties of 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid?
6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-5-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 57111694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).