[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate

C17H26O6 — CID 70171220

IUPAC[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(OCCO)(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C17H26O6/c1-2-14(20)23-17-9-13-7-15(11-17,21-5-3-18)10-16(8-13,12-17)22-6-4-19/h2,13,18-19H,1,3-12H2
InChIKeyFLMVGQXWFDXCHT-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.95
Rot. Bonds8

About [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate

[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate (PubChem CID 70171220) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
PubChem CID70171220
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(OCCO)(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C17H26O6/c1-2-14(20)23-17-9-13-7-15(11-17,21-5-3-18)10-16(8-13,12-17)22-6-4-19/h2,13,18-19H,1,3-12H2
InChIKeyFLMVGQXWFDXCHT-UHFFFAOYSA-N
XLogP0.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
CID 22986505
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate?
The IUPAC name of [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate (CID 70171220) is [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(OCCO)(CC(OCCO)(C3)C1)C2.
What is the InChIKey of [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate?
The InChIKey is FLMVGQXWFDXCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-2-14(20)23-17-9-13-7-15(11-17,21-5-3-18)10-16(8-13,12-17)22-6-4-19/h2,13,18-19H,1,3-12H2.
What are the key properties of [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate?
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 70171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).