1-adamantylmethyl 4-methylbenzoate

C19H24O2 — CID 530456

IUPAC1-adamantylmethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-13-2-4-17(5-3-13)18(20)21-12-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3
InChIKeyACTFIILMCRWJJK-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.37
Rot. Bonds3

About 1-adamantylmethyl 4-methylbenzoate

1-adamantylmethyl 4-methylbenzoate (PubChem CID 530456) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-adamantylmethyl 4-methylbenzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-methylbenzoate
PubChem CID530456
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name1-adamantylmethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-13-2-4-17(5-3-13)18(20)21-12-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3
InChIKeyACTFIILMCRWJJK-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-methylbenzoate?
The IUPAC name of 1-adamantylmethyl 4-methylbenzoate (CID 530456) is 1-adamantylmethyl 4-methylbenzoate.
What is the SMILES notation for 1-adamantylmethyl 4-methylbenzoate?
The canonical SMILES for 1-adamantylmethyl 4-methylbenzoate is Cc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantylmethyl 4-methylbenzoate?
The InChIKey is ACTFIILMCRWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-13-2-4-17(5-3-13)18(20)21-12-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3.
What are the key properties of 1-adamantylmethyl 4-methylbenzoate?
1-adamantylmethyl 4-methylbenzoate has a molecular weight of 284.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-methylbenzoate is sourced from PubChem (CID 530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).