(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H34O4 — CID 89069335

IUPAC(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)CC1(C)C
InChIInChI=1S/C22H34O4/c1-20(2,3)10-22(11-21(22,4)5)19(24)26-12-25-18-15-7-13-6-14(9-15)17(23)16(18)8-13/h13-16,18H,6-12H2,1-5H3
InChIKeyBTWDUNHIXDDCJX-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.36
Rot. Bonds5

About (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89069335) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89069335
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)CC1(C)C
InChIInChI=1S/C22H34O4/c1-20(2,3)10-22(11-21(22,4)5)19(24)26-12-25-18-15-7-13-6-14(9-15)17(23)16(18)8-13/h13-16,18H,6-12H2,1-5H3
InChIKeyBTWDUNHIXDDCJX-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
CID 89187047
[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 122499993
cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate
CID 71000328
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
(4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59435140
4-(hydroxymethyl)adamantan-2-one
CID 578149
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
CID 159074973
cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
CID 89069399
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89069335) is (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CC1(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)CC1(C)C.
What is the InChIKey of (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BTWDUNHIXDDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-20(2,3)10-22(11-21(22,4)5)19(24)26-12-25-18-15-7-13-6-14(9-15)17(23)16(18)8-13/h13-16,18H,6-12H2,1-5H3.
What are the key properties of (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89069335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).