undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate

C28H56NO6P — CID 102290558

IUPACundec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
SMILESC=CCCCCCCCCCOC(=O)C(C)(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C28H56NO6P/c1-12-15-16-17-18-19-20-21-22-23-32-25(30)28(10,11)35-29(27(7,8)9)24(26(4,5)6)36(31,33-13-2)34-14-3/h12,24H,1,13-23H2,2-11H3
InChIKeyQFZACMASKBHAAE-UHFFFAOYSA-N
MW533.73 g/mol
LogP8.29
Rot. Bonds19

About undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate

undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate (PubChem CID 102290558) has the molecular formula C28H56NO6P and a molecular weight of 533.73 g/mol. Its IUPAC name is undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameundec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
PubChem CID102290558
Molecular FormulaC28H56NO6P
Molecular Weight533.73 g/mol
Exact Mass533.38
IUPAC Nameundec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
SMILESC=CCCCCCCCCCOC(=O)C(C)(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C28H56NO6P/c1-12-15-16-17-18-19-20-21-22-23-32-25(30)28(10,11)35-29(27(7,8)9)24(26(4,5)6)36(31,33-13-2)34-14-3/h12,24H,1,13-23H2,2-11H3
InChIKeyQFZACMASKBHAAE-UHFFFAOYSA-N
XLogP8.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
CID 58338839
hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616
2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropan-2-yl formate;N-tert-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 163621446
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735
N-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 23143931
ethoxy(hept-6-enyl)phosphinic acid
CID 57098735
ethyl hex-5-enyl carbonate
CID 45140691
oct-7-enyl 2-methylpropanoate
CID 87633860
nonadec-18-enyl acetate
CID 87443633

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The IUPAC name of undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate (CID 102290558) is undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate.
What is the SMILES notation for undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The canonical SMILES for undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate is C=CCCCCCCCCCOC(=O)C(C)(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C.
What is the InChIKey of undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The InChIKey is QFZACMASKBHAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56NO6P/c1-12-15-16-17-18-19-20-21-22-23-32-25(30)28(10,11)35-29(27(7,8)9)24(26(4,5)6)36(31,33-13-2)34-14-3/h12,24H,1,13-23H2,2-11H3.
What are the key properties of undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate has a molecular weight of 533.73 g/mol, XLogP of 8.29, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate is sourced from PubChem (CID 102290558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).