[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid

C9H18NO5P — CID 88508788

IUPAC[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid
SMILESCCC(C)OC(=O)C(N)/C=C/CP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-3-7(2)15-9(11)8(10)5-4-6-16(12,13)14/h4-5,7-8H,3,6,10H2,1-2H3,(H2,12,13,14)/b5-4+
InChIKeyGEJKDSUMUIXALX-SNAWJCMRSA-N
MW251.22 g/mol
LogP0.39
Rot. Bonds6

About [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid

[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid (PubChem CID 88508788) has the molecular formula C9H18NO5P and a molecular weight of 251.22 g/mol. Its IUPAC name is [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid
PubChem CID88508788
Molecular FormulaC9H18NO5P
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid
SMILESCCC(C)OC(=O)C(N)/C=C/CP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-3-7(2)15-9(11)8(10)5-4-6-16(12,13)14/h4-5,7-8H,3,6,10H2,1-2H3,(H2,12,13,14)/b5-4+
InChIKeyGEJKDSUMUIXALX-SNAWJCMRSA-N
XLogP0.39
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid
CID 54499097
(E,2R)-2-amino-5-phosphonopent-3-enoic acid
CID 14061809
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
CID 154468834

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid?
The IUPAC name of [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid (CID 88508788) is [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid is CCC(C)OC(=O)C(N)/C=C/CP(=O)(O)O.
What is the InChIKey of [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid?
The InChIKey is GEJKDSUMUIXALX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18NO5P/c1-3-7(2)15-9(11)8(10)5-4-6-16(12,13)14/h4-5,7-8H,3,6,10H2,1-2H3,(H2,12,13,14)/b5-4+.
What are the key properties of [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid?
[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid has a molecular weight of 251.22 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid is sourced from PubChem (CID 88508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).