(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate

C14H21NO7 — CID 91501066

IUPAC(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
SMILESCCCCC(=O)Oc1c(OC(=O)CCCC)c(O)n(O)c1O
InChIInChI=1S/C14H21NO7/c1-3-5-7-9(16)21-11-12(14(19)15(20)13(11)18)22-10(17)8-6-4-2/h18-20H,3-8H2,1-2H3
InChIKeyJEKWGCWYHAPSJQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.33
Rot. Bonds8

About (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate

(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate (PubChem CID 91501066) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate.

Molecular Properties

Compound Name(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
PubChem CID91501066
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
SMILESCCCCC(=O)Oc1c(OC(=O)CCCC)c(O)n(O)c1O
InChIInChI=1S/C14H21NO7/c1-3-5-7-9(16)21-11-12(14(19)15(20)13(11)18)22-10(17)8-6-4-2/h18-20H,3-8H2,1-2H3
InChIKeyJEKWGCWYHAPSJQ-UHFFFAOYSA-N
XLogP2.33
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate
CID 91350497
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
dipentanoyl hexanedioate
CID 174373362
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(4-hydroxy-3,5-diiodophenyl) pentanoate
CID 155166186
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967

Frequently Asked Questions

What is the IUPAC name of (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate?
The IUPAC name of (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate (CID 91501066) is (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate.
What is the SMILES notation for (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate?
The canonical SMILES for (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate is CCCCC(=O)Oc1c(OC(=O)CCCC)c(O)n(O)c1O.
What is the InChIKey of (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate?
The InChIKey is JEKWGCWYHAPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO7/c1-3-5-7-9(16)21-11-12(14(19)15(20)13(11)18)22-10(17)8-6-4-2/h18-20H,3-8H2,1-2H3.
What are the key properties of (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate?
(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate has a molecular weight of 315.32 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate is sourced from PubChem (CID 91501066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).