(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate

C18H31NO5 — CID 57235072

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3
InChIKeyWMIOXMXKUHNAOJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.53
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate

(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate (PubChem CID 57235072) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
PubChem CID57235072
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3
InChIKeyWMIOXMXKUHNAOJ-UHFFFAOYSA-N
XLogP3.53
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 10-[ethoxy(fluoro)phosphoryl]decanoate
CID 91052235
(2,5-Dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
CID 91232631

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate (CID 57235072) is (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate is CCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The InChIKey is WMIOXMXKUHNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate has a molecular weight of 341.45 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate is sourced from PubChem (CID 57235072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).