13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid

C30H59NO5 — CID 57000649

IUPAC13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid
SMILESCCN(CC)CC(O)(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H59NO5/c1-3-31(4-2)27-30(36,25-21-17-13-9-5-7-11-15-19-23-28(32)33)26-22-18-14-10-6-8-12-16-20-24-29(34)35/h36H,3-27H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyRQDJNJUORVZXSR-UHFFFAOYSA-N
MW513.80 g/mol
LogP7.81
Rot. Bonds28

About 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid

13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid (PubChem CID 57000649) has the molecular formula C30H59NO5 and a molecular weight of 513.80 g/mol. Its IUPAC name is 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid.

Molecular Properties

Compound Name13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid
PubChem CID57000649
Molecular FormulaC30H59NO5
Molecular Weight513.80 g/mol
Exact Mass513.44
IUPAC Name13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid
SMILESCCN(CC)CC(O)(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H59NO5/c1-3-31(4-2)27-30(36,25-21-17-13-9-5-7-11-15-19-23-28(32)33)26-22-18-14-10-6-8-12-16-20-24-29(34)35/h36H,3-27H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyRQDJNJUORVZXSR-UHFFFAOYSA-N
XLogP7.81
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;docosanoic acid
CID 53470672
7-hydroxy-7-methyldodecanoic acid
CID 21420590
N,N-diethylethanamine;octanoic acid;hydrofluoride
CID 174857533
14,14-dihydroxyhexadecanoic acid
CID 146242114
14-hydroxy-14-methylpentadecanoic acid
CID 548142
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
bis(2-(diethylamino)ethanol);hexanedioic acid
CID 22571154
ethane;bis(tetradecanoic acid)
CID 160722701
2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
CID 174926334
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid?
The IUPAC name of 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid (CID 57000649) is 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid.
What is the SMILES notation for 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid?
The canonical SMILES for 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid is CCN(CC)CC(O)(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid?
The InChIKey is RQDJNJUORVZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO5/c1-3-31(4-2)27-30(36,25-21-17-13-9-5-7-11-15-19-23-28(32)33)26-22-18-14-10-6-8-12-16-20-24-29(34)35/h36H,3-27H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid?
13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid has a molecular weight of 513.80 g/mol, XLogP of 7.81, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(diethylaminomethyl)-13-hydroxypentacosanedioic acid is sourced from PubChem (CID 57000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).