2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate

C15H21NO5 — CID 54153329

IUPAC2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C15H21NO5/c1-2-13(17)21-10-9-20-8-7-16-14(18)11-5-3-4-6-12(11)15(16)19/h2,18-19H,1,3-10H2
InChIKeyOJHHZHKPOUGQDD-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.52
Rot. Bonds7

About 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate

2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate (PubChem CID 54153329) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
PubChem CID54153329
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C15H21NO5/c1-2-13(17)21-10-9-20-8-7-16-14(18)11-5-3-4-6-12(11)15(16)19/h2,18-19H,1,3-10H2
InChIKeyOJHHZHKPOUGQDD-UHFFFAOYSA-N
XLogP1.52
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) prop-2-enoate
CID 53944016
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 54020574
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
2-(1,3-Dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 54113372

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate (CID 54153329) is 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate?
The InChIKey is OJHHZHKPOUGQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-2-13(17)21-10-9-20-8-7-16-14(18)11-5-3-4-6-12(11)15(16)19/h2,18-19H,1,3-10H2.
What are the key properties of 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate?
2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate has a molecular weight of 295.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 54153329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).