ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate

C14H23NO3 — CID 79102011

IUPACethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1ccc(C(C)O)c1
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)7-5-4-6-9-15-10-8-13(11-15)12(2)16/h8,10-12,16H,3-7,9H2,1-2H3
InChIKeyUXWAUCYBSOMOCP-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds8

About ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate

ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate (PubChem CID 79102011) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
PubChem CID79102011
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1ccc(C(C)O)c1
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)7-5-4-6-9-15-10-8-13(11-15)12(2)16/h8,10-12,16H,3-7,9H2,1-2H3
InChIKeyUXWAUCYBSOMOCP-UHFFFAOYSA-N
XLogP2.66
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
CID 66405802
diethyl icosanedioate
CID 5058538
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate
CID 79104624
diethyl hexanedioate
CID 160747628
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 11441629
methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate
CID 79097942
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
ethyl 10-(4-iodophenyl)undecanoate
CID 7458

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate?
The IUPAC name of ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate (CID 79102011) is ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate is CCOC(=O)CCCCCn1ccc(C(C)O)c1.
What is the InChIKey of ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate?
The InChIKey is UXWAUCYBSOMOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-18-14(17)7-5-4-6-9-15-10-8-13(11-15)12(2)16/h8,10-12,16H,3-7,9H2,1-2H3.
What are the key properties of ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate?
ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate has a molecular weight of 253.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate is sourced from PubChem (CID 79102011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).