7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one

C30H61NO — CID 139454044

IUPAC7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
SMILESCCCCCCCC(C)(CCCCC)NCCCCCC(=O)C(C)(CCCC)CCCC
InChIInChI=1S/C30H61NO/c1-7-11-15-16-20-26-30(6,25-19-12-8-2)31-27-21-17-18-22-28(32)29(5,23-13-9-3)24-14-10-4/h31H,7-27H2,1-6H3
InChIKeyMTAOOOQHEVYDCW-UHFFFAOYSA-N
MW451.82 g/mol
LogP9.79
Rot. Bonds24

About 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one

7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one (PubChem CID 139454044) has the molecular formula C30H61NO and a molecular weight of 451.82 g/mol. Its IUPAC name is 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one.

Molecular Properties

Compound Name7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
PubChem CID139454044
Molecular FormulaC30H61NO
Molecular Weight451.82 g/mol
Exact Mass451.48
IUPAC Name7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
SMILESCCCCCCCC(C)(CCCCC)NCCCCCC(=O)C(C)(CCCC)CCCC
InChIInChI=1S/C30H61NO/c1-7-11-15-16-20-26-30(6,25-19-12-8-2)31-27-21-17-18-22-28(32)29(5,23-13-9-3)24-14-10-4/h31H,7-27H2,1-6H3
InChIKeyMTAOOOQHEVYDCW-UHFFFAOYSA-N
XLogP9.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5,5-dimethyltridecan-6-one
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ethyl 6-(2-methylpentadecan-2-ylamino)hexanoate
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Frequently Asked Questions

What is the IUPAC name of 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one?
The IUPAC name of 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one (CID 139454044) is 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one.
What is the SMILES notation for 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one?
The canonical SMILES for 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one is CCCCCCCC(C)(CCCCC)NCCCCCC(=O)C(C)(CCCC)CCCC.
What is the InChIKey of 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one?
The InChIKey is MTAOOOQHEVYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO/c1-7-11-15-16-20-26-30(6,25-19-12-8-2)31-27-21-17-18-22-28(32)29(5,23-13-9-3)24-14-10-4/h31H,7-27H2,1-6H3.
What are the key properties of 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one?
7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one has a molecular weight of 451.82 g/mol, XLogP of 9.79, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one is sourced from PubChem (CID 139454044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).