5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine

C23H46NO3P — CID 3085466

IUPAC5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine
SMILESCCCCCCCCC=CCCCCCCCCNP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C23H46NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(25)26-21-23(2,3)22-27-28/h11-12H,4-10,13-22H2,1-3H3,(H,24,25)
InChIKeyGUNVBLROSRGRAL-UHFFFAOYSA-N
MW415.60 g/mol
LogP7.79
Rot. Bonds17

About 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine

5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine (PubChem CID 3085466) has the molecular formula C23H46NO3P and a molecular weight of 415.60 g/mol. Its IUPAC name is 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine
PubChem CID3085466
Molecular FormulaC23H46NO3P
Molecular Weight415.60 g/mol
Exact Mass415.32
IUPAC Name5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine
SMILESCCCCCCCCC=CCCCCCCCCNP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C23H46NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(25)26-21-23(2,3)22-27-28/h11-12H,4-10,13-22H2,1-3H3,(H,24,25)
InChIKeyGUNVBLROSRGRAL-UHFFFAOYSA-N
XLogP7.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 57.79
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine
CID 70524620
N-[(Z)-octadec-9-enyl]hydroxylamine
CID 87125672
(Z)-N-phosphanyloctadec-9-en-1-amine
CID 175310828
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
(E)-hexacos-10-ene
CID 22172169
(Z)-tricos-11-ene
CID 5356790
(Z)-docos-9-ene
CID 11690102
(E)-nonacos-10-ene
CID 14367300
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine?
The IUPAC name of 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine (CID 3085466) is 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine.
What is the SMILES notation for 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine?
The canonical SMILES for 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine is CCCCCCCCC=CCCCCCCCCNP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine?
The InChIKey is GUNVBLROSRGRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(25)26-21-23(2,3)22-27-28/h11-12H,4-10,13-22H2,1-3H3,(H,24,25).
What are the key properties of 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine?
5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine has a molecular weight of 415.60 g/mol, XLogP of 7.79, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine is sourced from PubChem (CID 3085466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).