ethane;4-propan-2-yliminopentanoic acid

C10H21NO2 — CID 144806569

IUPACethane;4-propan-2-yliminopentanoic acid
SMILESC/C(CCC(=O)O)=N\C(C)C.CC
InChIInChI=1S/C8H15NO2.C2H6/c1-6(2)9-7(3)4-5-8(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3/b9-7+;
InChIKeySBODDTCFIQBPRW-BXTVWIJMSA-N
MW187.28 g/mol
LogP2.75
Rot. Bonds4

About ethane;4-propan-2-yliminopentanoic acid

ethane;4-propan-2-yliminopentanoic acid (PubChem CID 144806569) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethane;4-propan-2-yliminopentanoic acid.

Molecular Properties

Compound Nameethane;4-propan-2-yliminopentanoic acid
PubChem CID144806569
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethane;4-propan-2-yliminopentanoic acid
SMILESC/C(CCC(=O)O)=N\C(C)C.CC
InChIInChI=1S/C8H15NO2.C2H6/c1-6(2)9-7(3)4-5-8(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3/b9-7+;
InChIKeySBODDTCFIQBPRW-BXTVWIJMSA-N
XLogP2.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-propan-2-yliminopentanoic acid?
The IUPAC name of ethane;4-propan-2-yliminopentanoic acid (CID 144806569) is ethane;4-propan-2-yliminopentanoic acid.
What is the SMILES notation for ethane;4-propan-2-yliminopentanoic acid?
The canonical SMILES for ethane;4-propan-2-yliminopentanoic acid is C/C(CCC(=O)O)=N\C(C)C.CC.
What is the InChIKey of ethane;4-propan-2-yliminopentanoic acid?
The InChIKey is SBODDTCFIQBPRW-BXTVWIJMSA-N. The full InChI is InChI=1S/C8H15NO2.C2H6/c1-6(2)9-7(3)4-5-8(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3/b9-7+;.
What are the key properties of ethane;4-propan-2-yliminopentanoic acid?
ethane;4-propan-2-yliminopentanoic acid has a molecular weight of 187.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propan-2-yliminopentanoic acid is sourced from PubChem (CID 144806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).