3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine

C60H120N2O2 — CID 156799399

IUPAC3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine
SMILESC=C(OCCCCCCCCCC(CCCCCCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CCCC)CCCCCC.CCCCCCC(CCCC)C(C)=O
InChIInChI=1S/C47H94N2O.C13H26O/c1-8-12-16-19-21-23-27-32-39-47(49(42-35-41-48-7)44(5)36-30-26-20-17-13-9-2)40-33-28-24-22-25-29-34-43-50-45(6)46(37-15-11-4)38-31-18-14-10-3;1-4-6-8-9-11-13(12(3)14)10-7-5-2/h46-48H,5-6,8-43H2,1-4,7H3;13H,4-11H2,1-3H3
InChIKeySNTAKNCBOURYMX-UHFFFAOYSA-N
MW901.63 g/mol
LogP19.84
Rot. Bonds51

About 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine

3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine (PubChem CID 156799399) has the molecular formula C60H120N2O2 and a molecular weight of 901.63 g/mol. Its IUPAC name is 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine.

Molecular Properties

Compound Name3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine
PubChem CID156799399
Molecular FormulaC60H120N2O2
Molecular Weight901.63 g/mol
Exact Mass900.93
IUPAC Name3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine
SMILESC=C(OCCCCCCCCCC(CCCCCCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CCCC)CCCCCC.CCCCCCC(CCCC)C(C)=O
InChIInChI=1S/C47H94N2O.C13H26O/c1-8-12-16-19-21-23-27-32-39-47(49(42-35-41-48-7)44(5)36-30-26-20-17-13-9-2)40-33-28-24-22-25-29-34-43-50-45(6)46(37-15-11-4)38-31-18-14-10-3;1-4-6-8-9-11-13(12(3)14)10-7-5-2/h46-48H,5-6,8-43H2,1-4,7H3;13H,4-11H2,1-3H3
InChIKeySNTAKNCBOURYMX-UHFFFAOYSA-N
XLogP19.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.63
LogP ≤ 519.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

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methyl 7-acetyldodecanoate
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Frequently Asked Questions

What is the IUPAC name of 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine?
The IUPAC name of 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine (CID 156799399) is 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine.
What is the SMILES notation for 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine?
The canonical SMILES for 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine is C=C(OCCCCCCCCCC(CCCCCCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CCCC)CCCCCC.CCCCCCC(CCCC)C(C)=O.
What is the InChIKey of 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine?
The InChIKey is SNTAKNCBOURYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O.C13H26O/c1-8-12-16-19-21-23-27-32-39-47(49(42-35-41-48-7)44(5)36-30-26-20-17-13-9-2)40-33-28-24-22-25-29-34-43-50-45(6)46(37-15-11-4)38-31-18-14-10-3;1-4-6-8-9-11-13(12(3)14)10-7-5-2/h46-48H,5-6,8-43H2,1-4,7H3;13H,4-11H2,1-3H3.
What are the key properties of 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine?
3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine has a molecular weight of 901.63 g/mol, XLogP of 19.84, 51 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine is sourced from PubChem (CID 156799399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).