1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol

C21H36O7 — CID 175435402

IUPAC1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1)C2.OCCOCCOCCOCCO
InChIInChI=1S/C13H18O2.C8H18O5/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;9-1-3-11-5-7-13-8-6-12-4-2-10/h2,9-11H,1,3-8H2;9-10H,1-8H2
InChIKeyYSWPJJUWNCRMEX-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.71
Rot. Bonds12

About 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol

1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol (PubChem CID 175435402) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
PubChem CID175435402
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1)C2.OCCOCCOCCOCCO
InChIInChI=1S/C13H18O2.C8H18O5/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;9-1-3-11-5-7-13-8-6-12-4-2-10/h2,9-11H,1,3-8H2;9-10H,1-8H2
InChIKeyYSWPJJUWNCRMEX-UHFFFAOYSA-N
XLogP1.71
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88626214
2-(2-hydroxyethoxy)ethanol;bis(methyl prop-2-enoate)
CID 160785980
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 159534409
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
CID 58734530
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084
tris(2-(2-hydroxyethoxy)ethanol);prop-2-enoic acid
CID 173161681

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The IUPAC name of 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol (CID 175435402) is 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol.
What is the SMILES notation for 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The canonical SMILES for 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol is C=CC(=O)OC12CC3CC(CC(C3)C1)C2.OCCOCCOCCOCCO.
What is the InChIKey of 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The InChIKey is YSWPJJUWNCRMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C8H18O5/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;9-1-3-11-5-7-13-8-6-12-4-2-10/h2,9-11H,1,3-8H2;9-10H,1-8H2.
What are the key properties of 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol has a molecular weight of 400.51 g/mol, XLogP of 1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol is sourced from PubChem (CID 175435402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).