3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C21H34O — CID 58030690

IUPAC3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCCC(C)(C)COC1(C)C2CC3C4CC5CC3C1C(C5)C4C2
InChIInChI=1S/C21H34O/c1-5-20(2,3)11-22-21(4)13-9-15-14-6-12-7-17(15)19(21)18(8-12)16(14)10-13/h12-19H,5-11H2,1-4H3
InChIKeyWAJQBMPKARXFIG-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.15
Rot. Bonds4

About 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 58030690) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID58030690
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCCC(C)(C)COC1(C)C2CC3C4CC5CC3C1C(C5)C4C2
InChIInChI=1S/C21H34O/c1-5-20(2,3)11-22-21(4)13-9-15-14-6-12-7-17(15)19(21)18(8-12)16(14)10-13/h12-19H,5-11H2,1-4H3
InChIKeyWAJQBMPKARXFIG-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 58030690) is 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is CCC(C)(C)COC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.
What is the InChIKey of 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is WAJQBMPKARXFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-5-20(2,3)11-22-21(4)13-9-15-14-6-12-7-17(15)19(21)18(8-12)16(14)10-13/h12-19H,5-11H2,1-4H3.
What are the key properties of 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 302.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutoxy)-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 58030690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).