6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid

C9H17NO3 — CID 21258674

IUPAC6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid
SMILESC=C(CCCC(O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)5-4-6-8(11)10(2)3/h8,11H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyMPVANBFSHKAJBW-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.68
Rot. Bonds6

About 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid

6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid (PubChem CID 21258674) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid
PubChem CID21258674
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid
SMILESC=C(CCCC(O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)5-4-6-8(11)10(2)3/h8,11H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyMPVANBFSHKAJBW-UHFFFAOYSA-N
XLogP0.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid?
The IUPAC name of 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid (CID 21258674) is 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid.
What is the SMILES notation for 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid?
The canonical SMILES for 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid is C=C(CCCC(O)N(C)C)C(=O)O.
What is the InChIKey of 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid?
The InChIKey is MPVANBFSHKAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(9(12)13)5-4-6-8(11)10(2)3/h8,11H,1,4-6H2,2-3H3,(H,12,13).
What are the key properties of 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid?
6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-6-hydroxy-2-methylidenehexanoic acid is sourced from PubChem (CID 21258674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).