[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid

C12H24NO4P — CID 142105704

IUPAC[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid
SMILESC/C(=C\P(=O)(O)O)CCC(C)CNC(=O)C(C)C
InChIInChI=1S/C12H24NO4P/c1-9(2)12(14)13-7-10(3)5-6-11(4)8-18(15,16)17/h8-10H,5-7H2,1-4H3,(H,13,14)(H2,15,16,17)/b11-8+
InChIKeyVRBKXFOHOXVCLS-DHZHZOJOSA-N
MW277.30 g/mol
LogP2.26
Rot. Bonds7

About [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid

[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid (PubChem CID 142105704) has the molecular formula C12H24NO4P and a molecular weight of 277.30 g/mol. Its IUPAC name is [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid
PubChem CID142105704
Molecular FormulaC12H24NO4P
Molecular Weight277.30 g/mol
Exact Mass277.14
IUPAC Name[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid
SMILESC/C(=C\P(=O)(O)O)CCC(C)CNC(=O)C(C)C
InChIInChI=1S/C12H24NO4P/c1-9(2)12(14)13-7-10(3)5-6-11(4)8-18(15,16)17/h8-10H,5-7H2,1-4H3,(H,13,14)(H2,15,16,17)/b11-8+
InChIKeyVRBKXFOHOXVCLS-DHZHZOJOSA-N
XLogP2.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylbutyl)-2-methylpropanamide
CID 114306119
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
5-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
CID 103513451
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 82688347
2-methyl-N-(4-methyl-2-propan-2-ylpentyl)propanamide
CID 167387123
N-(3-iodobutyl)-2-methylpropanamide
CID 139362992
5-amino-4-methyl-N-[2-(2-methylpropanoylamino)ethyl]pentanamide
CID 82012399
5-[(2-amino-4-methoxybutanoyl)amino]-4-methylpentanoic acid
CID 82689051
2-bromo-N-(4-hydroxy-2-methylbutyl)propanamide
CID 107905413
3-(methylamino)-2-(methylaminomethyl)-N-[2-methyl-3-[[3-(methylamino)-2-(methylaminomethyl)propanoyl]amino]propyl]propanamide
CID 170390778
methane;3-methylbutan-2-one;2-methyl-N-propylpropanamide
CID 159729828
2-methyl-N-(3-methylbut-3-enyl)propanamide
CID 59532958

Frequently Asked Questions

What is the IUPAC name of [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid?
The IUPAC name of [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid (CID 142105704) is [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid is C/C(=C\P(=O)(O)O)CCC(C)CNC(=O)C(C)C.
What is the InChIKey of [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid?
The InChIKey is VRBKXFOHOXVCLS-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H24NO4P/c1-9(2)12(14)13-7-10(3)5-6-11(4)8-18(15,16)17/h8-10H,5-7H2,1-4H3,(H,13,14)(H2,15,16,17)/b11-8+.
What are the key properties of [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid?
[(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid has a molecular weight of 277.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,5-dimethyl-6-(2-methylpropanoylamino)hex-1-enyl]phosphonic acid is sourced from PubChem (CID 142105704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).