(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate

C23H34O5 — CID 68918425

IUPAC(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OC1CCCCC1C)(C3)C2
InChIInChI=1S/C23H34O5/c1-4-20(24)28-23-12-17-9-18(13-23)11-22(10-17,14-23)27-16(3)21(25)26-19-8-6-5-7-15(19)2/h4,15-19H,1,5-14H2,2-3H3
InChIKeySEMONEHTFZJESH-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.33
Rot. Bonds6

About (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate

(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate (PubChem CID 68918425) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
PubChem CID68918425
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OC1CCCCC1C)(C3)C2
InChIInChI=1S/C23H34O5/c1-4-20(24)28-23-12-17-9-18(13-23)11-22(10-17,14-23)27-16(3)21(25)26-19-8-6-5-7-15(19)2/h4,15-19H,1,5-14H2,2-3H3
InChIKeySEMONEHTFZJESH-UHFFFAOYSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate with MolForge

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Related Compounds

[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
[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
[(1S,2S)-2-methylcyclohexyl] (2R)-2-aminopropanoate
CID 70403752
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215
[2-(1-hydroxyethoxy)cyclohexyl] 2-(2-prop-2-enoyloxycyclohexyl)oxypropanoate
CID 89484853
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
(2-methylcyclohexyl) 2-(methylamino)propanoate
CID 62637630
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate?
The IUPAC name of (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate (CID 68918425) is (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate.
What is the SMILES notation for (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate?
The canonical SMILES for (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate is C=CC(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OC1CCCCC1C)(C3)C2.
What is the InChIKey of (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate?
The InChIKey is SEMONEHTFZJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-4-20(24)28-23-12-17-9-18(13-23)11-22(10-17,14-23)27-16(3)21(25)26-19-8-6-5-7-15(19)2/h4,15-19H,1,5-14H2,2-3H3.
What are the key properties of (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate?
(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate has a molecular weight of 390.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate is sourced from PubChem (CID 68918425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).