3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate

C18H28O3 — CID 174530143

IUPAC3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-2-16(20)21-7-3-4-17-9-14-8-15(10-17)12-18(11-14,13-17)5-6-19/h2,14-15,19H,1,3-13H2
InChIKeyBFONUZVJHDIYJJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.46
Rot. Bonds7

About 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate

3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate (PubChem CID 174530143) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
PubChem CID174530143
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-2-16(20)21-7-3-4-17-9-14-8-15(10-17)12-18(11-14,13-17)5-6-19/h2,14-15,19H,1,3-13H2
InChIKeyBFONUZVJHDIYJJ-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate
CID 141201817
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
10-hydroxydecyl prop-2-enoate
CID 14715958
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate
CID 174530144
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate?
The IUPAC name of 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate (CID 174530143) is 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate?
The canonical SMILES for 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate is C=CC(=O)OCCCC12CC3CC(CC(CCO)(C3)C1)C2.
What is the InChIKey of 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate?
The InChIKey is BFONUZVJHDIYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-16(20)21-7-3-4-17-9-14-8-15(10-17)12-18(11-14,13-17)5-6-19/h2,14-15,19H,1,3-13H2.
What are the key properties of 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate?
3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate has a molecular weight of 292.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate is sourced from PubChem (CID 174530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).