11-(4-aminobutyl)henicosane-2,9,12,19-tetrone

C25H45NO4 — CID 163693640

IUPAC11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
SMILESCCC(=O)CCCCCCC(=O)C(CCCCN)CC(=O)CCCCCCC(C)=O
InChIInChI=1S/C25H45NO4/c1-3-23(28)16-9-6-7-11-18-25(30)22(15-12-13-19-26)20-24(29)17-10-5-4-8-14-21(2)27/h22H,3-20,26H2,1-2H3
InChIKeyOEOJWEXFCJQKHL-UHFFFAOYSA-N
MW423.64 g/mol
LogP5.51
Rot. Bonds22

About 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone

11-(4-aminobutyl)henicosane-2,9,12,19-tetrone (PubChem CID 163693640) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone.

Molecular Properties

Compound Name11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
PubChem CID163693640
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Name11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
SMILESCCC(=O)CCCCCCC(=O)C(CCCCN)CC(=O)CCCCCCC(C)=O
InChIInChI=1S/C25H45NO4/c1-3-23(28)16-9-6-7-11-18-25(30)22(15-12-13-19-26)20-24(29)17-10-5-4-8-14-21(2)27/h22H,3-20,26H2,1-2H3
InChIKeyOEOJWEXFCJQKHL-UHFFFAOYSA-N
XLogP5.51
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-aminotetradecan-3-one
CID 178176766
9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide
CID 90336979
pentadecane-2,13-dione
CID 58143587
pentadecane-2,7,13-trione
CID 154620463
5,9-diaminononan-2-one
CID 175346024
3-pentyltridecane-2,5-dione
CID 54152418
9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide
CID 163924459
11-amino-3-ethylundecan-5-one
CID 116551553
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052
10-amino-2-methyldecan-4-one
CID 116551412
16-hydroxyhexadecan-3-one;methane;5-methylhexan-1-amine;molecular hydrogen
CID 156820708
(3S)-3-aminoundecane-2,9-dione
CID 148839673

Frequently Asked Questions

What is the IUPAC name of 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone?
The IUPAC name of 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone (CID 163693640) is 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone.
What is the SMILES notation for 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone?
The canonical SMILES for 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone is CCC(=O)CCCCCCC(=O)C(CCCCN)CC(=O)CCCCCCC(C)=O.
What is the InChIKey of 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone?
The InChIKey is OEOJWEXFCJQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4/c1-3-23(28)16-9-6-7-11-18-25(30)22(15-12-13-19-26)20-24(29)17-10-5-4-8-14-21(2)27/h22H,3-20,26H2,1-2H3.
What are the key properties of 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone?
11-(4-aminobutyl)henicosane-2,9,12,19-tetrone has a molecular weight of 423.64 g/mol, XLogP of 5.51, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-aminobutyl)henicosane-2,9,12,19-tetrone is sourced from PubChem (CID 163693640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).