7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one

C14H23NO3 — CID 123432510

IUPAC7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(C(C)C)c1O
InChIInChI=1S/C14H23NO3/c1-10(2)12-9-13(17)15(14(12)18)8-6-4-5-7-11(3)16/h9-10,17-18H,4-8H2,1-3H3
InChIKeyQTYMYOKJOXGCAL-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.17
Rot. Bonds7

About 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one

7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one (PubChem CID 123432510) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one
PubChem CID123432510
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(C(C)C)c1O
InChIInChI=1S/C14H23NO3/c1-10(2)12-9-13(17)15(14(12)18)8-6-4-5-7-11(3)16/h9-10,17-18H,4-8H2,1-3H3
InChIKeyQTYMYOKJOXGCAL-UHFFFAOYSA-N
XLogP3.17
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
1-(5-oxohexyl)-3-propylbenzimidazol-2-one
CID 62024547
18-methylnonadecan-2-one
CID 90921447
15,15-dimethylhexadecan-2-one
CID 19021221
18,18-dihydroxyoctadecan-2-one
CID 123837048
14-methylpentadecane-2,13-dione
CID 88544438
8-methylnonan-2-one
CID 528744
7-(4-propan-2-ylpiperidin-1-yl)heptan-2-one
CID 155402306
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one?
The IUPAC name of 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one (CID 123432510) is 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one?
The canonical SMILES for 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one is CC(=O)CCCCCn1c(O)cc(C(C)C)c1O.
What is the InChIKey of 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one?
The InChIKey is QTYMYOKJOXGCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)12-9-13(17)15(14(12)18)8-6-4-5-7-11(3)16/h9-10,17-18H,4-8H2,1-3H3.
What are the key properties of 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one?
7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one has a molecular weight of 253.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one is sourced from PubChem (CID 123432510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).