5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid

C36H71NO3 — CID 176659192

IUPAC5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCC(O)CN(CCCCC(=O)O)CC(CCCCCCCCCCCC)C1CC1
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-25-34(33-28-29-33)31-37(30-24-23-27-36(39)40)32-35(38)26-22-20-18-16-14-12-10-8-6-4-2/h33-35,38H,3-32H2,1-2H3,(H,39,40)
InChIKeyQKVRAQDCRNRIGU-UHFFFAOYSA-N
MW565.97 g/mol
LogP10.55
Rot. Bonds32

About 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid

5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid (PubChem CID 176659192) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
PubChem CID176659192
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCC(O)CN(CCCCC(=O)O)CC(CCCCCCCCCCCC)C1CC1
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-25-34(33-28-29-33)31-37(30-24-23-27-36(39)40)32-35(38)26-22-20-18-16-14-12-10-8-6-4-2/h33-35,38H,3-32H2,1-2H3,(H,39,40)
InChIKeyQKVRAQDCRNRIGU-UHFFFAOYSA-N
XLogP10.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
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CID 144985798
4-cyclopropylheptadecanoic acid
CID 68637833
5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid
CID 176948429
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
(8S)-8-hydroxytetradecanoic acid
CID 123133458
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid?
The IUPAC name of 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid (CID 176659192) is 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid.
What is the SMILES notation for 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid?
The canonical SMILES for 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid is CCCCCCCCCCCCC(O)CN(CCCCC(=O)O)CC(CCCCCCCCCCCC)C1CC1.
What is the InChIKey of 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid?
The InChIKey is QKVRAQDCRNRIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-25-34(33-28-29-33)31-37(30-24-23-27-36(39)40)32-35(38)26-22-20-18-16-14-12-10-8-6-4-2/h33-35,38H,3-32H2,1-2H3,(H,39,40).
What are the key properties of 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid?
5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid has a molecular weight of 565.97 g/mol, XLogP of 10.55, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid is sourced from PubChem (CID 176659192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).