[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate

C20H30O4 — CID 59202575

IUPAC[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-2-18(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-14-22-17-6-4-3-5-7-17/h2,15-17H,1,3-14H2
InChIKeyMOFCWLXAAOXDMA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.13
Rot. Bonds6

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

[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate (PubChem CID 59202575) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
PubChem CID59202575
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-2-18(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-14-22-17-6-4-3-5-7-17/h2,15-17H,1,3-14H2
InChIKeyMOFCWLXAAOXDMA-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
CID 68918425
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
CID 143331498
[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate
CID 163495824
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate?
The IUPAC name of [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate (CID 59202575) is [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2.
What is the InChIKey of [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate?
The InChIKey is MOFCWLXAAOXDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-18(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-14-22-17-6-4-3-5-7-17/h2,15-17H,1,3-14H2.
What are the key properties of [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate?
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 59202575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).