1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane

C16H28O — CID 59584178

IUPAC1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane
SMILESCC(C)[C@@H](C)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O/c1-11(2)12(3)17-10-16-7-13-4-14(8-16)6-15(5-13)9-16/h11-15H,4-10H2,1-3H3/t12-,13?,14?,15?,16?/m1/s1
InChIKeyYBYNHVHXNZJKIZ-DYCFOQDWSA-N
MW236.40 g/mol
LogP4.26
Rot. Bonds4

About 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane

1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane (PubChem CID 59584178) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane.

Molecular Properties

Compound Name1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane
PubChem CID59584178
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane
SMILESCC(C)[C@@H](C)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O/c1-11(2)12(3)17-10-16-7-13-4-14(8-16)6-15(5-13)9-16/h11-15H,4-10H2,1-3H3/t12-,13?,14?,15?,16?/m1/s1
InChIKeyYBYNHVHXNZJKIZ-DYCFOQDWSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylbutan-2-yloxymethyl)-5-methylidene-4-oxatricyclo[4.3.1.13,8]undecane
CID 88977761
1-(propan-2-yloxymethyl)bicyclo[1.1.1]pentane
CID 170521217
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
1-(1-adamantyl)propan-2-ol
CID 5154050
(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol
CID 42589822
3-[[1-[[(2R)-3-methylbutan-2-yl]oxymethyl]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 174148896
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
CID 123311126
3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
CID 170686515
3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
CID 170686646
1-(2-methylsulfonylpropyl)adamantane
CID 157095004

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane?
The IUPAC name of 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane (CID 59584178) is 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane.
What is the SMILES notation for 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane?
The canonical SMILES for 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane is CC(C)[C@@H](C)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane?
The InChIKey is YBYNHVHXNZJKIZ-DYCFOQDWSA-N. The full InChI is InChI=1S/C16H28O/c1-11(2)12(3)17-10-16-7-13-4-14(8-16)6-15(5-13)9-16/h11-15H,4-10H2,1-3H3/t12-,13?,14?,15?,16?/m1/s1.
What are the key properties of 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane?
1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane has a molecular weight of 236.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane is sourced from PubChem (CID 59584178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).