3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate

C14H19NO4 — CID 54534582

IUPAC3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H19NO4/c1-2-12(16)19-9-5-8-15-13(17)10-6-3-4-7-11(10)14(15)18/h2,17-18H,1,3-9H2
InChIKeyYYWUYBBKRHXOLQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds5

About 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate

3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate (PubChem CID 54534582) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate
PubChem CID54534582
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H19NO4/c1-2-12(16)19-9-5-8-15-13(17)10-6-3-4-7-11(10)14(15)18/h2,17-18H,1,3-9H2
InChIKeyYYWUYBBKRHXOLQ-UHFFFAOYSA-N
XLogP1.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
CID 145314594
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
3-phosphanylpropyl prop-2-enoate
CID 151934369
12-hydroxydodecyl prop-2-enoate
CID 19859974
11-hydroxyundecyl prop-2-enoate
CID 54223498
4-methoxybutyl prop-2-enoate
CID 22321356
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate?
The IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate (CID 54534582) is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate.
What is the SMILES notation for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate?
The canonical SMILES for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate is C=CC(=O)OCCCn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate?
The InChIKey is YYWUYBBKRHXOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-12(16)19-9-5-8-15-13(17)10-6-3-4-7-11(10)14(15)18/h2,17-18H,1,3-9H2.
What are the key properties of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate?
3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate is sourced from PubChem (CID 54534582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).