2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid

C12H19NO5 — CID 158616339

IUPAC2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)CCCC(O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-4-10(16)13-12(2,3)9(15)7-5-6-8(14)11(17)18/h4,8,14H,1,5-7H2,2-3H3,(H,13,16)(H,17,18)
InChIKeyHXKYRGCWHKBPTE-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.25
Rot. Bonds8

About 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid

2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid (PubChem CID 158616339) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid
PubChem CID158616339
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)CCCC(O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-4-10(16)13-12(2,3)9(15)7-5-6-8(14)11(17)18/h4,8,14H,1,5-7H2,2-3H3,(H,13,16)(H,17,18)
InChIKeyHXKYRGCWHKBPTE-UHFFFAOYSA-N
XLogP0.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid?
The IUPAC name of 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid (CID 158616339) is 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid.
What is the SMILES notation for 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid?
The canonical SMILES for 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid is C=CC(=O)NC(C)(C)C(=O)CCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid?
The InChIKey is HXKYRGCWHKBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-10(16)13-12(2,3)9(15)7-5-6-8(14)11(17)18/h4,8,14H,1,5-7H2,2-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid?
2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid is sourced from PubChem (CID 158616339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).