13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione

C30H59NO3 — CID 87067960

IUPAC13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(CCNCCCO)C(=O)CCCCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-3-5-7-9-11-13-15-17-19-22-29(33)28(24-26-31-25-21-27-32)30(34)23-20-18-16-14-12-10-8-6-4-2/h28,31-32H,3-27H2,1-2H3
InChIKeyLXZKVULNFKHFBJ-UHFFFAOYSA-N
MW481.81 g/mol
LogP7.94
Rot. Bonds28

About 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione

13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione (PubChem CID 87067960) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione.

Molecular Properties

Compound Name13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione
PubChem CID87067960
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Name13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(CCNCCCO)C(=O)CCCCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-3-5-7-9-11-13-15-17-19-22-29(33)28(24-26-31-25-21-27-32)30(34)23-20-18-16-14-12-10-8-6-4-2/h28,31-32H,3-27H2,1-2H3
InChIKeyLXZKVULNFKHFBJ-UHFFFAOYSA-N
XLogP7.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
CID 170312287
2-ethyl-3-oxoicosanoic acid
CID 57213641
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
8-(undecylamino)octan-1-ol
CID 139305047
N-dodecyl-3-(3-hydroxypropylamino)propanamide
CID 58164940
1-(3,3-dihydroxypropylamino)heptadecan-4-one
CID 87068209
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826

Frequently Asked Questions

What is the IUPAC name of 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione?
The IUPAC name of 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione (CID 87067960) is 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione.
What is the SMILES notation for 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione?
The canonical SMILES for 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione is CCCCCCCCCCCC(=O)C(CCNCCCO)C(=O)CCCCCCCCCCC.
What is the InChIKey of 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione?
The InChIKey is LXZKVULNFKHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-15-17-19-22-29(33)28(24-26-31-25-21-27-32)30(34)23-20-18-16-14-12-10-8-6-4-2/h28,31-32H,3-27H2,1-2H3.
What are the key properties of 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione?
13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione has a molecular weight of 481.81 g/mol, XLogP of 7.94, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione is sourced from PubChem (CID 87067960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).