methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate

C14H23NO6 — CID 54405269

IUPACmethyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate
SMILESCOC(=O)CCCCC(Cn1c(O)ccc1O)(OC)OC
InChIInChI=1S/C14H23NO6/c1-19-13(18)6-4-5-9-14(20-2,21-3)10-15-11(16)7-8-12(15)17/h7-8,16-17H,4-6,9-10H2,1-3H3
InChIKeyVQGHXMFZPLIKFV-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.62
Rot. Bonds9

About methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate

methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate (PubChem CID 54405269) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate.

Molecular Properties

Compound Namemethyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate
PubChem CID54405269
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namemethyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate
SMILESCOC(=O)CCCCC(Cn1c(O)ccc1O)(OC)OC
InChIInChI=1S/C14H23NO6/c1-19-13(18)6-4-5-9-14(20-2,21-3)10-15-11(16)7-8-12(15)17/h7-8,16-17H,4-6,9-10H2,1-3H3
InChIKeyVQGHXMFZPLIKFV-UHFFFAOYSA-N
XLogP1.62
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
(2,5-Dihydroxypyrrol-1-yl) heptanoate
CID 53945979
7-(2,5-Dihydroxypyrrol-1-yl)heptanoic acid
CID 53964658
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate?
The IUPAC name of methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate (CID 54405269) is methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate.
What is the SMILES notation for methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate?
The canonical SMILES for methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate is COC(=O)CCCCC(Cn1c(O)ccc1O)(OC)OC.
What is the InChIKey of methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate?
The InChIKey is VQGHXMFZPLIKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-19-13(18)6-4-5-9-14(20-2,21-3)10-15-11(16)7-8-12(15)17/h7-8,16-17H,4-6,9-10H2,1-3H3.
What are the key properties of methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate?
methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate has a molecular weight of 301.34 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate is sourced from PubChem (CID 54405269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).