2-adamantyloxymethyl 2-methylbutanoate;ethane

C18H32O3 — CID 91040572

IUPAC2-adamantyloxymethyl 2-methylbutanoate;ethane
SMILESCC.CCC(C)C(=O)OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26O3.C2H6/c1-3-10(2)16(17)19-9-18-15-13-5-11-4-12(7-13)8-14(15)6-11;1-2/h10-15H,3-9H2,1-2H3;1-2H3
InChIKeyXQIARLVKHBEUKH-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.40
Rot. Bonds5

About 2-adamantyloxymethyl 2-methylbutanoate;ethane

2-adamantyloxymethyl 2-methylbutanoate;ethane (PubChem CID 91040572) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-adamantyloxymethyl 2-methylbutanoate;ethane.

Molecular Properties

Compound Name2-adamantyloxymethyl 2-methylbutanoate;ethane
PubChem CID91040572
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-adamantyloxymethyl 2-methylbutanoate;ethane
SMILESCC.CCC(C)C(=O)OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26O3.C2H6/c1-3-10(2)16(17)19-9-18-15-13-5-11-4-12(7-13)8-14(15)6-11;1-2/h10-15H,3-9H2,1-2H3;1-2H3
InChIKeyXQIARLVKHBEUKH-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-adamantyloxymethyl propanoate
CID 89187073
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-adamantyloxymethyl prop-2-enoate
CID 59008639
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-(2-adamantyloxy)acetate
CID 23009659
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
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 158752511
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 2-methylbutanoate;ethane?
The IUPAC name of 2-adamantyloxymethyl 2-methylbutanoate;ethane (CID 91040572) is 2-adamantyloxymethyl 2-methylbutanoate;ethane.
What is the SMILES notation for 2-adamantyloxymethyl 2-methylbutanoate;ethane?
The canonical SMILES for 2-adamantyloxymethyl 2-methylbutanoate;ethane is CC.CCC(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyloxymethyl 2-methylbutanoate;ethane?
The InChIKey is XQIARLVKHBEUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C2H6/c1-3-10(2)16(17)19-9-18-15-13-5-11-4-12(7-13)8-14(15)6-11;1-2/h10-15H,3-9H2,1-2H3;1-2H3.
What are the key properties of 2-adamantyloxymethyl 2-methylbutanoate;ethane?
2-adamantyloxymethyl 2-methylbutanoate;ethane has a molecular weight of 296.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 2-methylbutanoate;ethane is sourced from PubChem (CID 91040572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).