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

C18H28O3 — CID 174530144

IUPACpropyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-3-6-21-16(20)13(2)18-10-14-7-15(11-18)9-17(8-14,12-18)4-5-19/h14-15,19H,2-12H2,1H3
InChIKeyOPIWZNZBDMYKCQ-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.46
Rot. Bonds6

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

propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate (PubChem CID 174530144) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate
PubChem CID174530144
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namepropyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-3-6-21-16(20)13(2)18-10-14-7-15(11-18)9-17(8-14,12-18)4-5-19/h14-15,19H,2-12H2,1H3
InChIKeyOPIWZNZBDMYKCQ-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': '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
3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
CID 174530143
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
CID 91715223
3-ethyladamantane-1-carbonyl chloride
CID 15048836
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
2-[(3-ethyl-1-adamantyl)oxy]ethanol
CID 53216180
2-[[(5S,7S)-3-ethyl-1-adamantyl]oxy]ethanol
CID 98064938
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 6423772
2-[3-(2-hydroxyethyl)-5,7-dimethyl-1-adamantyl]ethyl 2-methylprop-2-enoate
CID 68551017
(5S,7R)-3-propyladamantan-1-ol
CID 1225075

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate?
The IUPAC name of propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate (CID 174530144) is propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate?
The canonical SMILES for propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate is C=C(C(=O)OCCC)C12CC3CC(CC(CCO)(C3)C1)C2.
What is the InChIKey of propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate?
The InChIKey is OPIWZNZBDMYKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-6-21-16(20)13(2)18-10-14-7-15(11-18)9-17(8-14,12-18)4-5-19/h14-15,19H,2-12H2,1H3.
What are the key properties of propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate?
propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate has a molecular weight of 292.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate is sourced from PubChem (CID 174530144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).