2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid

C30H57NO5 — CID 169079693

IUPAC2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(CCCCC)CCOC(=O)CC1(CC(=O)O)CCN(CCCCOCCCC)CC1
InChIInChI=1S/C30H57NO5/c1-4-7-10-14-27(15-11-8-5-2)16-24-36-29(34)26-30(25-28(32)33)17-20-31(21-18-30)19-12-13-23-35-22-9-6-3/h27H,4-26H2,1-3H3,(H,32,33)
InChIKeyLRDZYRSYQVTKNL-UHFFFAOYSA-N
MW511.79 g/mol
LogP7.24
Rot. Bonds23

About 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid

2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid (PubChem CID 169079693) has the molecular formula C30H57NO5 and a molecular weight of 511.79 g/mol. Its IUPAC name is 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
PubChem CID169079693
Molecular FormulaC30H57NO5
Molecular Weight511.79 g/mol
Exact Mass511.42
IUPAC Name2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(CCCCC)CCOC(=O)CC1(CC(=O)O)CCN(CCCCOCCCC)CC1
InChIInChI=1S/C30H57NO5/c1-4-7-10-14-27(15-11-8-5-2)16-24-36-29(34)26-30(25-28(32)33)17-20-31(21-18-30)19-12-13-23-35-22-9-6-3/h27H,4-26H2,1-3H3,(H,32,33)
InChIKeyLRDZYRSYQVTKNL-UHFFFAOYSA-N
XLogP7.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate
CID 171548590
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
CID 144641650
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate
CID 177137625
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate
CID 170968486
3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
CID 167096250
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid (CID 169079693) is 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid is CCCCCC(CCCCC)CCOC(=O)CC1(CC(=O)O)CCN(CCCCOCCCC)CC1.
What is the InChIKey of 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is LRDZYRSYQVTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO5/c1-4-7-10-14-27(15-11-8-5-2)16-24-36-29(34)26-30(25-28(32)33)17-20-31(21-18-30)19-12-13-23-35-22-9-6-3/h27H,4-26H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid?
2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 511.79 g/mol, XLogP of 7.24, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 169079693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).