(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide

C24H48NO4P — CID 89187958

IUPAC(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide
SMILESCCCCCCCC/C=C\C(CCCCCC)C(=O)NCCP(=O)(OCC)OCC
InChIInChI=1S/C24H48NO4P/c1-5-9-11-13-14-15-16-18-20-23(19-17-12-10-6-2)24(26)25-21-22-30(27,28-7-3)29-8-4/h18,20,23H,5-17,19,21-22H2,1-4H3,(H,25,26)/b20-18-
InChIKeyHATUQLBYSZNXBD-ZZEZOPTASA-N
MW445.63 g/mol
LogP7.26
Rot. Bonds21

About (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide

(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide (PubChem CID 89187958) has the molecular formula C24H48NO4P and a molecular weight of 445.63 g/mol. Its IUPAC name is (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide.

Molecular Properties

Compound Name(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide
PubChem CID89187958
Molecular FormulaC24H48NO4P
Molecular Weight445.63 g/mol
Exact Mass445.33
IUPAC Name(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide
SMILESCCCCCCCC/C=C\C(CCCCCC)C(=O)NCCP(=O)(OCC)OCC
InChIInChI=1S/C24H48NO4P/c1-5-9-11-13-14-15-16-18-20-23(19-17-12-10-6-2)24(26)25-21-22-30(27,28-7-3)29-8-4/h18,20,23H,5-17,19,21-22H2,1-4H3,(H,25,26)/b20-18-
InChIKeyHATUQLBYSZNXBD-ZZEZOPTASA-N
XLogP7.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.26
H-Bond Donors ≤ 51
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

(E)-2-hexadecylicos-3-enamide
CID 87517477
N-(2-diethoxyphosphorylethyl)pentanamide
CID 150373666
2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
CID 87965247
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
CID 139946963
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
N-ethyl-2-hydroxyoctadec-9-enamide
CID 54116663
2-dodec-1-enyl-N-(3-hydroxypropyl)butanediamide
CID 141484953
[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
CID 174781786

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide?
The IUPAC name of (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide (CID 89187958) is (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide.
What is the SMILES notation for (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide?
The canonical SMILES for (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide is CCCCCCCC/C=C\C(CCCCCC)C(=O)NCCP(=O)(OCC)OCC.
What is the InChIKey of (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide?
The InChIKey is HATUQLBYSZNXBD-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H48NO4P/c1-5-9-11-13-14-15-16-18-20-23(19-17-12-10-6-2)24(26)25-21-22-30(27,28-7-3)29-8-4/h18,20,23H,5-17,19,21-22H2,1-4H3,(H,25,26)/b20-18-.
What are the key properties of (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide?
(Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide has a molecular weight of 445.63 g/mol, XLogP of 7.26, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-diethoxyphosphorylethyl)-2-hexyldodec-3-enamide is sourced from PubChem (CID 89187958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).