4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane

C45H88N2O7 — CID 178056231

IUPAC4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane
SMILESCCC.CCCCCCC(CCCC)C(=O)OCCCC(C)=O.CCCCCCC(CCCC)C(=O)OCCCCOC(=O)C(C)CCNC(N)=C(C)C
InChIInChI=1S/C25H48N2O4.C17H32O3.C3H8/c1-6-8-10-11-15-22(14-9-7-2)25(29)31-19-13-12-18-30-24(28)21(5)16-17-27-23(26)20(3)4;1-4-6-8-9-13-16(12-7-5-2)17(19)20-14-10-11-15(3)18;1-3-2/h21-22,27H,6-19,26H2,1-5H3;16H,4-14H2,1-3H3;3H2,1-2H3
InChIKeyZXSXKFKEVWVXPG-UHFFFAOYSA-N
MW769.21 g/mol
LogP11.55
Rot. Bonds32

About 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane

4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane (PubChem CID 178056231) has the molecular formula C45H88N2O7 and a molecular weight of 769.21 g/mol. Its IUPAC name is 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane.

Molecular Properties

Compound Name4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane
PubChem CID178056231
Molecular FormulaC45H88N2O7
Molecular Weight769.21 g/mol
Exact Mass768.66
IUPAC Name4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane
SMILESCCC.CCCCCCC(CCCC)C(=O)OCCCC(C)=O.CCCCCCC(CCCC)C(=O)OCCCCOC(=O)C(C)CCNC(N)=C(C)C
InChIInChI=1S/C25H48N2O4.C17H32O3.C3H8/c1-6-8-10-11-15-22(14-9-7-2)25(29)31-19-13-12-18-30-24(28)21(5)16-17-27-23(26)20(3)4;1-4-6-8-9-13-16(12-7-5-2)17(19)20-14-10-11-15(3)18;1-3-2/h21-22,27H,6-19,26H2,1-5H3;16H,4-14H2,1-3H3;3H2,1-2H3
InChIKeyZXSXKFKEVWVXPG-UHFFFAOYSA-N
XLogP11.55
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.21
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2-butyldocosanoate
CID 174740469
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 171085173
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane?
The IUPAC name of 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane (CID 178056231) is 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane.
What is the SMILES notation for 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane?
The canonical SMILES for 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane is CCC.CCCCCCC(CCCC)C(=O)OCCCC(C)=O.CCCCCCC(CCCC)C(=O)OCCCCOC(=O)C(C)CCNC(N)=C(C)C.
What is the InChIKey of 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane?
The InChIKey is ZXSXKFKEVWVXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O4.C17H32O3.C3H8/c1-6-8-10-11-15-22(14-9-7-2)25(29)31-19-13-12-18-30-24(28)21(5)16-17-27-23(26)20(3)4;1-4-6-8-9-13-16(12-7-5-2)17(19)20-14-10-11-15(3)18;1-3-2/h21-22,27H,6-19,26H2,1-5H3;16H,4-14H2,1-3H3;3H2,1-2H3.
What are the key properties of 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane?
4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane has a molecular weight of 769.21 g/mol, XLogP of 11.55, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-amino-2-methylprop-1-enyl)amino]-2-methylbutanoyl]oxybutyl 2-butyloctanoate;4-oxopentyl 2-butyloctanoate;propane is sourced from PubChem (CID 178056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).