cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid

C25H43NO4 — CID 69037430

IUPACcyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)O)c1.NC1CC1
InChIInChI=1S/C22H36O4.C3H7N/c1-2-3-10-13-19-16-20(23)18-21(17-19)26-15-12-9-7-5-4-6-8-11-14-22(24)25;4-3-1-2-3/h16-18,23H,2-15H2,1H3,(H,24,25);3H,1-2,4H2
InChIKeyAPMLWYWKACQGHE-UHFFFAOYSA-N
MW421.62 g/mol
LogP6.21
Rot. Bonds16

About cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid

cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid (PubChem CID 69037430) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid.

Molecular Properties

Compound Namecyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
PubChem CID69037430
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Namecyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)O)c1.NC1CC1
InChIInChI=1S/C22H36O4.C3H7N/c1-2-3-10-13-19-16-20(23)18-21(17-19)26-15-12-9-7-5-4-6-8-11-14-22(24)25;4-3-1-2-3/h16-18,23H,2-15H2,1H3,(H,24,25);3H,1-2,4H2
InChIKeyAPMLWYWKACQGHE-UHFFFAOYSA-N
XLogP6.21
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.21
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-cyclopropyl-16-(3-hydroxy-5-pentylphenoxy)hexadecanamide
CID 11605290
N-cyclopropyl-11-(3-hydroxy-5-pentylphenoxy)undecanamide
CID 11654304
N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide
CID 118710965
6-(3-hydroxy-5-pentylphenoxy)-N-(4-hydroxyphenyl)hexanamide
CID 11494742
11-(3,5-dihydroxyphenoxy)undecanoic acid
CID 42626374
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
8-(3-hydroxy-5-pentylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]octanamide
CID 118710952
3-ethoxy-5-octadecylphenol
CID 118876083
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid?
The IUPAC name of cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid (CID 69037430) is cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid.
What is the SMILES notation for cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid?
The canonical SMILES for cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid is CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)O)c1.NC1CC1.
What is the InChIKey of cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid?
The InChIKey is APMLWYWKACQGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4.C3H7N/c1-2-3-10-13-19-16-20(23)18-21(17-19)26-15-12-9-7-5-4-6-8-11-14-22(24)25;4-3-1-2-3/h16-18,23H,2-15H2,1H3,(H,24,25);3H,1-2,4H2.
What are the key properties of cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid?
cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid has a molecular weight of 421.62 g/mol, XLogP of 6.21, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid is sourced from PubChem (CID 69037430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).