2-adamantyl 3-methoxybenzoate

C18H22O3 — CID 530487

IUPAC2-adamantyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H22O3/c1-20-16-4-2-3-13(10-16)18(19)21-17-14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15,17H,5-9H2,1H3
InChIKeyRSTRVUVGKMYHEU-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.68
Rot. Bonds3

About 2-adamantyl 3-methoxybenzoate

2-adamantyl 3-methoxybenzoate (PubChem CID 530487) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-adamantyl 3-methoxybenzoate.

Molecular Properties

Compound Name2-adamantyl 3-methoxybenzoate
PubChem CID530487
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-adamantyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H22O3/c1-20-16-4-2-3-13(10-16)18(19)21-17-14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15,17H,5-9H2,1H3
InChIKeyRSTRVUVGKMYHEU-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
CID 11276989
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(3-methoxyphenyl)-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097286
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate
CID 101169881
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-methoxybenzoate?
The IUPAC name of 2-adamantyl 3-methoxybenzoate (CID 530487) is 2-adamantyl 3-methoxybenzoate.
What is the SMILES notation for 2-adamantyl 3-methoxybenzoate?
The canonical SMILES for 2-adamantyl 3-methoxybenzoate is COc1cccc(C(=O)OC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2-adamantyl 3-methoxybenzoate?
The InChIKey is RSTRVUVGKMYHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-20-16-4-2-3-13(10-16)18(19)21-17-14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15,17H,5-9H2,1H3.
What are the key properties of 2-adamantyl 3-methoxybenzoate?
2-adamantyl 3-methoxybenzoate has a molecular weight of 286.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-methoxybenzoate is sourced from PubChem (CID 530487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).