8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate

C16H30NO5P — CID 142375188

IUPAC8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate
SMILESC=CCN(CCCCCCCCOP(=O)(O)O)C(=O)C(=C)CC
InChIInChI=1S/C16H30NO5P/c1-4-12-17(16(18)15(3)5-2)13-10-8-6-7-9-11-14-22-23(19,20)21/h4H,1,3,5-14H2,2H3,(H2,19,20,21)
InChIKeyWHDSGDACIXGAEV-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.42
Rot. Bonds14

About 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate

8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate (PubChem CID 142375188) has the molecular formula C16H30NO5P and a molecular weight of 347.39 g/mol. Its IUPAC name is 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate.

Molecular Properties

Compound Name8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate
PubChem CID142375188
Molecular FormulaC16H30NO5P
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Name8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate
SMILESC=CCN(CCCCCCCCOP(=O)(O)O)C(=O)C(=C)CC
InChIInChI=1S/C16H30NO5P/c1-4-12-17(16(18)15(3)5-2)13-10-8-6-7-9-11-14-22-23(19,20)21/h4H,1,3,5-14H2,2H3,(H2,19,20,21)
InChIKeyWHDSGDACIXGAEV-UHFFFAOYSA-N
XLogP3.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
N-(8-hydroxyoctyl)-2-methyl-N-prop-2-enylprop-2-enamide
CID 135128662
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
N,N-dimethylmethanamine;dodecyl dihydrogen phosphate
CID 175346485
3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
CID 58601805
hexyl dihydrogen phosphate;neodymium
CID 174801976

Frequently Asked Questions

What is the IUPAC name of 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate?
The IUPAC name of 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate (CID 142375188) is 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate.
What is the SMILES notation for 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate?
The canonical SMILES for 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate is C=CCN(CCCCCCCCOP(=O)(O)O)C(=O)C(=C)CC.
What is the InChIKey of 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate?
The InChIKey is WHDSGDACIXGAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30NO5P/c1-4-12-17(16(18)15(3)5-2)13-10-8-6-7-9-11-14-22-23(19,20)21/h4H,1,3,5-14H2,2H3,(H2,19,20,21).
What are the key properties of 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate?
8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate has a molecular weight of 347.39 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methylidenebutanoyl(prop-2-enyl)amino]octyl dihydrogen phosphate is sourced from PubChem (CID 142375188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).