2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate

C19H30O3 — CID 141201817

IUPAC2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCC12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C19H30O3/c1-14(2)7-17(21)22-6-4-19-11-15-8-16(12-19)10-18(9-15,13-19)3-5-20/h7,15-16,20H,3-6,8-13H2,1-2H3
InChIKeyMORUWMPQQRZEGT-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.85
Rot. Bonds6

About 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate

2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate (PubChem CID 141201817) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate
PubChem CID141201817
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCC12CC3CC(CC(CCO)(C3)C1)C2
InChIInChI=1S/C19H30O3/c1-14(2)7-17(21)22-6-4-19-11-15-8-16(12-19)10-18(9-15,13-19)3-5-20/h7,15-16,20H,3-6,8-13H2,1-2H3
InChIKeyMORUWMPQQRZEGT-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.85
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

3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
CID 174530143
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
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
propyl 2-[3-(2-hydroxyethyl)-1-adamantyl]prop-2-enoate
CID 174530144
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141061344
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]ethyl 3-methylbut-2-enoate
CID 141192145
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192139
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
CID 10517844
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
2-[3-(2-hydroxyethyl)-5,7-dimethyl-1-adamantyl]ethyl 2-methylprop-2-enoate
CID 68551017

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate?
The IUPAC name of 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate (CID 141201817) is 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCCC12CC3CC(CC(CCO)(C3)C1)C2.
What is the InChIKey of 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate?
The InChIKey is MORUWMPQQRZEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14(2)7-17(21)22-6-4-19-11-15-8-16(12-19)10-18(9-15,13-19)3-5-20/h7,15-16,20H,3-6,8-13H2,1-2H3.
What are the key properties of 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate?
2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate has a molecular weight of 306.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate is sourced from PubChem (CID 141201817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).