3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one

C35H69NO — CID 167005725

IUPAC3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one
SMILESC=CC(C)(C)C(NC(CCCCCCC)CCCCCCC)C(=O)C(CCCCC)CCCCCCC
InChIInChI=1S/C35H69NO/c1-8-13-17-20-24-28-31(27-23-16-11-4)33(37)34(35(6,7)12-5)36-32(29-25-21-18-14-9-2)30-26-22-19-15-10-3/h12,31-32,34,36H,5,8-11,13-30H2,1-4,6-7H3
InChIKeyUATGJBYGAWCUIS-UHFFFAOYSA-N
MW519.94 g/mol
LogP11.37
Rot. Bonds28

About 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one

3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one (PubChem CID 167005725) has the molecular formula C35H69NO and a molecular weight of 519.94 g/mol. Its IUPAC name is 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one
PubChem CID167005725
Molecular FormulaC35H69NO
Molecular Weight519.94 g/mol
Exact Mass519.54
IUPAC Name3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one
SMILESC=CC(C)(C)C(NC(CCCCCCC)CCCCCCC)C(=O)C(CCCCC)CCCCCCC
InChIInChI=1S/C35H69NO/c1-8-13-17-20-24-28-31(27-23-16-11-4)33(37)34(35(6,7)12-5)36-32(29-25-21-18-14-9-2)30-26-22-19-15-10-3/h12,31-32,34,36H,5,8-11,13-30H2,1-4,6-7H3
InChIKeyUATGJBYGAWCUIS-UHFFFAOYSA-N
XLogP11.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.94
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54185556
[(E)-2-ethenyl-3-hexylnon-1-enyl]hydrazine
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2-pentyl-N-prop-2-enylundecanamide
CID 5180097
ethenyl 2-octyldecanoate
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CID 54468209

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one?
The IUPAC name of 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one (CID 167005725) is 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one.
What is the SMILES notation for 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one?
The canonical SMILES for 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one is C=CC(C)(C)C(NC(CCCCCCC)CCCCCCC)C(=O)C(CCCCC)CCCCCCC.
What is the InChIKey of 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one?
The InChIKey is UATGJBYGAWCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO/c1-8-13-17-20-24-28-31(27-23-16-11-4)33(37)34(35(6,7)12-5)36-32(29-25-21-18-14-9-2)30-26-22-19-15-10-3/h12,31-32,34,36H,5,8-11,13-30H2,1-4,6-7H3.
What are the key properties of 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one?
3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one has a molecular weight of 519.94 g/mol, XLogP of 11.37, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one is sourced from PubChem (CID 167005725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).