[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate

C20H32O4 — CID 118920752

IUPAC[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(OCOCC(C)(C)C)(C3)C2
InChIInChI=1S/C20H32O4/c1-13(2)18(21)24-17-15-6-14-7-16(17)10-20(8-14,9-15)23-12-22-11-19(3,4)5/h14-17H,1,6-12H2,2-5H3
InChIKeyOLUKUWPOHUMRCF-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.09
Rot. Bonds6

About [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate

[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 118920752) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
PubChem CID118920752
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(OCOCC(C)(C)C)(C3)C2
InChIInChI=1S/C20H32O4/c1-13(2)18(21)24-17-15-6-14-7-16(17)10-20(8-14,9-15)23-12-22-11-19(3,4)5/h14-17H,1,6-12H2,2-5H3
InChIKeyOLUKUWPOHUMRCF-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89381941
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
CID 67124993
2-adamantyl 2-methylprop-2-enoate
CID 12039948
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate
CID 89089877
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 121323934
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163593020
[2-ethyl-2-(2-hydroxy-2-methylpropoxy)cyclopropyl] 2-methylprop-2-enoate
CID 129118814
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate (CID 118920752) is [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3CC1CC(OCOCC(C)(C)C)(C3)C2.
What is the InChIKey of [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is OLUKUWPOHUMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)18(21)24-17-15-6-14-7-16(17)10-20(8-14,9-15)23-12-22-11-19(3,4)5/h14-17H,1,6-12H2,2-5H3.
What are the key properties of [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate?
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118920752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).