3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid

C26H36O4 — CID 22974420

IUPAC3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC45CC6CC(C4)CC(C(=O)O)(C6)C5)C(C3)C21
InChIInChI=1S/C26H36O4/c1-12-13(2)18-6-17(12)21-16-4-19(22(18)21)20(5-16)23(27)30-26-9-14-3-15(10-26)8-25(7-14,11-26)24(28)29/h12-22H,3-11H2,1-2H3,(H,28,29)
InChIKeyOQRKHQMXNUYVEE-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.76
Rot. Bonds3

About 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid

3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid (PubChem CID 22974420) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid
PubChem CID22974420
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC45CC6CC(C4)CC(C(=O)O)(C6)C5)C(C3)C21
InChIInChI=1S/C26H36O4/c1-12-13(2)18-6-17(12)21-16-4-19(22(18)21)20(5-16)23(27)30-26-9-14-3-15(10-26)8-25(7-14,11-26)24(28)29/h12-22H,3-11H2,1-2H3,(H,28,29)
InChIKeyOQRKHQMXNUYVEE-UHFFFAOYSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.76
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 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid (CID 22974420) is 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid is CC1C(C)C2CC1C1C3CC(C(=O)OC45CC6CC(C4)CC(C(=O)O)(C6)C5)C(C3)C21.
What is the InChIKey of 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid?
The InChIKey is OQRKHQMXNUYVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-12-13(2)18-6-17(12)21-16-4-19(22(18)21)20(5-16)23(27)30-26-9-14-3-15(10-26)8-25(7-14,11-26)24(28)29/h12-22H,3-11H2,1-2H3,(H,28,29).
What are the key properties of 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid?
3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid has a molecular weight of 412.57 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 22974420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).