4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane

C22H38O — CID 59872456

IUPAC4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOC(C)(C)CC1(C)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C
InChIInChI=1S/C22H38O/c1-12-13(2)15-9-14(12)18-16-10-17(19(15)18)22(7,21(16,5)6)11-20(3,4)23-8/h12-19H,9-11H2,1-8H3
InChIKeyBUCBCOQJALLTMV-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.64
Rot. Bonds3

About 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane

4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 59872456) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID59872456
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOC(C)(C)CC1(C)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C
InChIInChI=1S/C22H38O/c1-12-13(2)15-9-14(12)18-16-10-17(19(15)18)22(7,21(16,5)6)11-20(3,4)23-8/h12-19H,9-11H2,1-8H3
InChIKeyBUCBCOQJALLTMV-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Related Compounds

4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 59986132
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
CID 159252719
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
2-(2-methoxy-2-methylpropyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500611
4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 58776708
3-(2-methoxy-2-methylpropyl)-3,5-dimethyloxolan-2-one
CID 164773995
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
1-(2-methoxy-2-methylpropoxy)-2,2,4,6,6-pentamethylpiperidine
CID 23403038
4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
CID 163604694
1-(2-methoxy-2-methylpropyl)cyclohexan-1-amine
CID 130702752

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 59872456) is 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane is COC(C)(C)CC1(C)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C.
What is the InChIKey of 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is BUCBCOQJALLTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-12-13(2)15-9-14(12)18-16-10-17(19(15)18)22(7,21(16,5)6)11-20(3,4)23-8/h12-19H,9-11H2,1-8H3.
What are the key properties of 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane?
4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 318.55 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 59872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).