4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate

C19H28O4 — CID 91715223

IUPAC4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O4/c1-2-6-22-17(20)3-4-18(21)23-7-5-19-11-14-8-15(12-19)10-16(9-14)13-19/h3-4,14-16H,2,5-13H2,1H3/b4-3+
InChIKeyCFULFPMNPPYALK-ONEGZZNKSA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds7

About 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate

4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate (PubChem CID 91715223) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
PubChem CID91715223
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O4/c1-2-6-22-17(20)3-4-18(21)23-7-5-19-11-14-8-15(12-19)10-16(9-14)13-19/h3-4,14-16H,2,5-13H2,1H3/b4-3+
InChIKeyCFULFPMNPPYALK-ONEGZZNKSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
CID 91715193
4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91715181
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 6423772
2-(1-adamantyl)ethyl N-ethylcarbamate
CID 5173684
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
CID 10517844
2-[3-(2-hydroxyethyl)-1-adamantyl]ethyl 3-methylbut-2-enoate
CID 141201817

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate (CID 91715223) is 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate?
The InChIKey is CFULFPMNPPYALK-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-6-22-17(20)3-4-18(21)23-7-5-19-11-14-8-15(12-19)10-16(9-14)13-19/h3-4,14-16H,2,5-13H2,1H3/b4-3+.
What are the key properties of 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate?
4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate has a molecular weight of 320.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91715223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).