(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate

C15H22O3 — CID 20736122

IUPAC(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate
SMILESCC(=O)OC1(C)CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C15H22O3/c1-7(16)18-15(2)6-9-4-11(15)14-8-3-10(13(9)14)12(17)5-8/h8-14,17H,3-6H2,1-2H3
InChIKeyQZDXHIXLJZUZKJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.98
Rot. Bonds1

About (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate

(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate (PubChem CID 20736122) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate.

Molecular Properties

Compound Name(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate
PubChem CID20736122
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate
SMILESCC(=O)OC1(C)CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C15H22O3/c1-7(16)18-15(2)6-9-4-11(15)14-8-3-10(13(9)14)12(17)5-8/h8-14,17H,3-6H2,1-2H3
InChIKeyQZDXHIXLJZUZKJ-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate?
The IUPAC name of (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate (CID 20736122) is (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate.
What is the SMILES notation for (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate?
The canonical SMILES for (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate is CC(=O)OC1(C)CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate?
The InChIKey is QZDXHIXLJZUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-7(16)18-15(2)6-9-4-11(15)14-8-3-10(13(9)14)12(17)5-8/h8-14,17H,3-6H2,1-2H3.
What are the key properties of (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate?
(9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate has a molecular weight of 250.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) acetate is sourced from PubChem (CID 20736122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).