4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione

C44H85NO2 — CID 167104317

IUPAC4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)CCCC(CCCCC)CCCCC)CCC(=O)C1CCCN(C)CC1
InChIInChI=1S/C44H85NO2/c1-5-8-11-12-13-14-17-22-29-41(35-36-44(47)42-32-26-38-45(4)39-37-42)30-23-18-15-16-19-24-33-43(46)34-25-31-40(27-20-9-6-2)28-21-10-7-3/h40-42H,5-39H2,1-4H3
InChIKeySSCKYOMAZFQPOG-UHFFFAOYSA-N
MW660.17 g/mol
LogP13.85
Rot. Bonds34

About 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione

4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione (PubChem CID 167104317) has the molecular formula C44H85NO2 and a molecular weight of 660.17 g/mol. Its IUPAC name is 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione.

Molecular Properties

Compound Name4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione
PubChem CID167104317
Molecular FormulaC44H85NO2
Molecular Weight660.17 g/mol
Exact Mass659.66
IUPAC Name4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)CCCC(CCCCC)CCCCC)CCC(=O)C1CCCN(C)CC1
InChIInChI=1S/C44H85NO2/c1-5-8-11-12-13-14-17-22-29-41(35-36-44(47)42-32-26-38-45(4)39-37-42)30-23-18-15-16-19-24-33-43(46)34-25-31-40(27-20-9-6-2)28-21-10-7-3/h40-42H,5-39H2,1-4H3
InChIKeySSCKYOMAZFQPOG-UHFFFAOYSA-N
XLogP13.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 513.85
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 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione?
The IUPAC name of 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione (CID 167104317) is 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione.
What is the SMILES notation for 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione?
The canonical SMILES for 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione is CCCCCCCCCCC(CCCCCCCCC(=O)CCCC(CCCCC)CCCCC)CCC(=O)C1CCCN(C)CC1.
What is the InChIKey of 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione?
The InChIKey is SSCKYOMAZFQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO2/c1-5-8-11-12-13-14-17-22-29-41(35-36-44(47)42-32-26-38-45(4)39-37-42)30-23-18-15-16-19-24-33-43(46)34-25-31-40(27-20-9-6-2)28-21-10-7-3/h40-42H,5-39H2,1-4H3.
What are the key properties of 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione?
4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione has a molecular weight of 660.17 g/mol, XLogP of 13.85, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-1-(1-methylazepan-4-yl)-17-pentyldocosane-1,13-dione is sourced from PubChem (CID 167104317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).