[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate

C20H32O4 — CID 58445798

IUPAC[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2
InChIInChI=1S/C20H32O4/c1-13(2)17(21)23-12-19-7-15-6-16(8-19)10-20(9-15,11-19)24-18(22-5)14(3)4/h14-16,18H,1,6-12H2,2-5H3
InChIKeyOLUFRRRDZVPLSM-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.09
Rot. Bonds7

About [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate

[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate (PubChem CID 58445798) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
PubChem CID58445798
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2
InChIInChI=1S/C20H32O4/c1-13(2)17(21)23-12-19-7-15-6-16(8-19)10-20(9-15,11-19)24-18(22-5)14(3)4/h14-16,18H,1,6-12H2,2-5H3
InChIKeyOLUFRRRDZVPLSM-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.09
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-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 122692891
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(4-ethyl-1-bicyclo[2.2.1]heptanyl)methyl 2-methylprop-2-enoate
CID 142040492

Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate (CID 58445798) is [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2.
What is the InChIKey of [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate?
The InChIKey is OLUFRRRDZVPLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)17(21)23-12-19-7-15-6-16(8-19)10-20(9-15,11-19)24-18(22-5)14(3)4/h14-16,18H,1,6-12H2,2-5H3.
What are the key properties of [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate?
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58445798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).