2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid

C14H25NO3 — CID 87328455

IUPAC2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid
SMILESC=CCCCCCC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-8-9-10-12(16)15-14(4,11(2)3)13(17)18/h5,11H,1,6-10H2,2-4H3,(H,15,16)(H,17,18)
InChIKeyQJSMRZKNLKJMSS-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.74
Rot. Bonds9

About 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid

2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid (PubChem CID 87328455) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid
PubChem CID87328455
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid
SMILESC=CCCCCCC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-8-9-10-12(16)15-14(4,11(2)3)13(17)18/h5,11H,1,6-10H2,2-4H3,(H,15,16)(H,17,18)
InChIKeyQJSMRZKNLKJMSS-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid (CID 87328455) is 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid is C=CCCCCCC(=O)NC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid?
The InChIKey is QJSMRZKNLKJMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-7-8-9-10-12(16)15-14(4,11(2)3)13(17)18/h5,11H,1,6-10H2,2-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid?
2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(oct-7-enoylamino)butanoic acid is sourced from PubChem (CID 87328455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).