(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid

C17H34NO5P — CID 54499097

IUPAC(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid
SMILESCCCCCCCCCCCCOC(=O)C(N)C=CCP(=O)(O)O
InChIInChI=1S/C17H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-14-23-17(19)16(18)13-12-15-24(20,21)22/h12-13,16H,2-11,14-15,18H2,1H3,(H2,20,21,22)
InChIKeyYBEMWDGHAFUNFU-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.51
Rot. Bonds15

About (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid

(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid (PubChem CID 54499097) has the molecular formula C17H34NO5P and a molecular weight of 363.44 g/mol. Its IUPAC name is (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid.

Molecular Properties

Compound Name(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid
PubChem CID54499097
Molecular FormulaC17H34NO5P
Molecular Weight363.44 g/mol
Exact Mass363.22
IUPAC Name(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid
SMILESCCCCCCCCCCCCOC(=O)C(N)C=CCP(=O)(O)O
InChIInChI=1S/C17H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-14-23-17(19)16(18)13-12-15-24(20,21)22/h12-13,16H,2-11,14-15,18H2,1H3,(H2,20,21,22)
InChIKeyYBEMWDGHAFUNFU-UHFFFAOYSA-N
XLogP3.51
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(1-octoxy-1-oxopropan-2-yl)phosphonic acid
CID 173359622
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
decyl 2-aminobutanoate
CID 5124907
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
dodecyl 2-amino-3-methylbutanoate
CID 6453804

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid?
The IUPAC name of (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid (CID 54499097) is (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid.
What is the SMILES notation for (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid?
The canonical SMILES for (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid is CCCCCCCCCCCCOC(=O)C(N)C=CCP(=O)(O)O.
What is the InChIKey of (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid?
The InChIKey is YBEMWDGHAFUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-14-23-17(19)16(18)13-12-15-24(20,21)22/h12-13,16H,2-11,14-15,18H2,1H3,(H2,20,21,22).
What are the key properties of (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid?
(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid has a molecular weight of 363.44 g/mol, XLogP of 3.51, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid is sourced from PubChem (CID 54499097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).