9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one

C31H60N2O — CID 172581250

IUPAC9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one
SMILESC=C(CCCCCCCN(CCCCCCCC(C)=O)C1CCC[C@H]1C)N(CCC)CCCC
InChIInChI=1S/C31H60N2O/c1-6-8-25-32(24-7-2)29(4)21-15-11-9-13-17-26-33(31-23-19-20-28(31)3)27-18-14-10-12-16-22-30(5)34/h28,31H,4,6-27H2,1-3,5H3/t28-,31?/m1/s1
InChIKeyGNGDMNNBJXBDBX-ZZTVPSNHSA-N
MW476.83 g/mol
LogP8.77
Rot. Bonds23

About 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one

9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one (PubChem CID 172581250) has the molecular formula C31H60N2O and a molecular weight of 476.83 g/mol. Its IUPAC name is 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one.

Molecular Properties

Compound Name9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one
PubChem CID172581250
Molecular FormulaC31H60N2O
Molecular Weight476.83 g/mol
Exact Mass476.47
IUPAC Name9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one
SMILESC=C(CCCCCCCN(CCCCCCCC(C)=O)C1CCC[C@H]1C)N(CCC)CCCC
InChIInChI=1S/C31H60N2O/c1-6-8-25-32(24-7-2)29(4)21-15-11-9-13-17-26-33(31-23-19-20-28(31)3)27-18-14-10-12-16-22-30(5)34/h28,31H,4,6-27H2,1-3,5H3/t28-,31?/m1/s1
InChIKeyGNGDMNNBJXBDBX-ZZTVPSNHSA-N
XLogP8.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one?
The IUPAC name of 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one (CID 172581250) is 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one.
What is the SMILES notation for 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one?
The canonical SMILES for 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one is C=C(CCCCCCCN(CCCCCCCC(C)=O)C1CCC[C@H]1C)N(CCC)CCCC.
What is the InChIKey of 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one?
The InChIKey is GNGDMNNBJXBDBX-ZZTVPSNHSA-N. The full InChI is InChI=1S/C31H60N2O/c1-6-8-25-32(24-7-2)29(4)21-15-11-9-13-17-26-33(31-23-19-20-28(31)3)27-18-14-10-12-16-22-30(5)34/h28,31H,4,6-27H2,1-3,5H3/t28-,31?/m1/s1.
What are the key properties of 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one?
9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one has a molecular weight of 476.83 g/mol, XLogP of 8.77, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[butyl(propyl)amino]non-8-enyl-[(2R)-2-methylcyclopentyl]amino]nonan-2-one is sourced from PubChem (CID 172581250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).