(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C19H28O3 — CID 71169318

IUPAC(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H28O3/c1-11-2-15-4-14(11)5-16(15)17(20)22-19-8-12-3-13(9-19)7-18(21,6-12)10-19/h11-16,21H,2-10H2,1H3
InChIKeyPDIKBVKHRDVIKH-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.30
Rot. Bonds2

About (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate

(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71169318) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71169318
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H28O3/c1-11-2-15-4-14(11)5-16(15)17(20)22-19-8-12-3-13(9-19)7-18(21,6-12)10-19/h11-16,21H,2-10H2,1H3
InChIKeyPDIKBVKHRDVIKH-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 71169318) is (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1CC2C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PDIKBVKHRDVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-11-2-15-4-14(11)5-16(15)17(20)22-19-8-12-3-13(9-19)7-18(21,6-12)10-19/h11-16,21H,2-10H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
(3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71169318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).