13-(2-aminoethyl)pentacosane-12,14-dione

C27H53NO2 — CID 87068334

IUPAC13-(2-aminoethyl)pentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(CCN)C(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO2/c1-3-5-7-9-11-13-15-17-19-21-26(29)25(23-24-28)27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24,28H2,1-2H3
InChIKeyFULFZCKFVXKYHY-UHFFFAOYSA-N
MW423.73 g/mol
LogP7.93
Rot. Bonds24

About 13-(2-aminoethyl)pentacosane-12,14-dione

13-(2-aminoethyl)pentacosane-12,14-dione (PubChem CID 87068334) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 13-(2-aminoethyl)pentacosane-12,14-dione.

Molecular Properties

Compound Name13-(2-aminoethyl)pentacosane-12,14-dione
PubChem CID87068334
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC Name13-(2-aminoethyl)pentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(CCN)C(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO2/c1-3-5-7-9-11-13-15-17-19-21-26(29)25(23-24-28)27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24,28H2,1-2H3
InChIKeyFULFZCKFVXKYHY-UHFFFAOYSA-N
XLogP7.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

11-propylhenicosane-10,12-dione
CID 57313364
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
CID 87093708
3-propyltridecane-2,4-dione
CID 24821904
2-ethyl-3-oxoicosanoic acid
CID 57213641
(7Z,10Z,13Z,16Z)-2-(2-aminoethyl)-3-oxodocosa-7,10,13,16-tetraenoic acid
CID 138403062
7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
CID 102498646

Frequently Asked Questions

What is the IUPAC name of 13-(2-aminoethyl)pentacosane-12,14-dione?
The IUPAC name of 13-(2-aminoethyl)pentacosane-12,14-dione (CID 87068334) is 13-(2-aminoethyl)pentacosane-12,14-dione.
What is the SMILES notation for 13-(2-aminoethyl)pentacosane-12,14-dione?
The canonical SMILES for 13-(2-aminoethyl)pentacosane-12,14-dione is CCCCCCCCCCCC(=O)C(CCN)C(=O)CCCCCCCCCCC.
What is the InChIKey of 13-(2-aminoethyl)pentacosane-12,14-dione?
The InChIKey is FULFZCKFVXKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO2/c1-3-5-7-9-11-13-15-17-19-21-26(29)25(23-24-28)27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24,28H2,1-2H3.
What are the key properties of 13-(2-aminoethyl)pentacosane-12,14-dione?
13-(2-aminoethyl)pentacosane-12,14-dione has a molecular weight of 423.73 g/mol, XLogP of 7.93, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-aminoethyl)pentacosane-12,14-dione is sourced from PubChem (CID 87068334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).