ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid

C27H55NO4 — CID 156738231

IUPACethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
SMILESCC.CC.CCOCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO4.2C2H6/c1-2-28-20-21-16-15-19-24(21)22(25)17-13-11-9-7-5-3-4-6-8-10-12-14-18-23(26)27;2*1-2/h21H,2-20H2,1H3,(H,26,27);2*1-2H3
InChIKeyHKBGJGPECRRDMU-UHFFFAOYSA-N
MW457.74 g/mol
LogP7.61
Rot. Bonds18

About ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid

ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid (PubChem CID 156738231) has the molecular formula C27H55NO4 and a molecular weight of 457.74 g/mol. Its IUPAC name is ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid.

Molecular Properties

Compound Nameethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
PubChem CID156738231
Molecular FormulaC27H55NO4
Molecular Weight457.74 g/mol
Exact Mass457.41
IUPAC Nameethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
SMILESCC.CC.CCOCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO4.2C2H6/c1-2-28-20-21-16-15-19-24(21)22(25)17-13-11-9-7-5-3-4-6-8-10-12-14-18-23(26)27;2*1-2/h21H,2-20H2,1H3,(H,26,27);2*1-2H3
InChIKeyHKBGJGPECRRDMU-UHFFFAOYSA-N
XLogP7.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129323090
6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
CID 60973387
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
3-amino-1-[(2S)-2-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129323138
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
3-[(2R)-2-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129323089
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475

Frequently Asked Questions

What is the IUPAC name of ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid?
The IUPAC name of ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid (CID 156738231) is ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid.
What is the SMILES notation for ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid?
The canonical SMILES for ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid is CC.CC.CCOCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid?
The InChIKey is HKBGJGPECRRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4.2C2H6/c1-2-28-20-21-16-15-19-24(21)22(25)17-13-11-9-7-5-3-4-6-8-10-12-14-18-23(26)27;2*1-2/h21H,2-20H2,1H3,(H,26,27);2*1-2H3.
What are the key properties of ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid?
ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid has a molecular weight of 457.74 g/mol, XLogP of 7.61, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid is sourced from PubChem (CID 156738231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).