4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane

C29H40O2 — CID 140653871

IUPAC4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C29H40O2/c1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29/h4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3
InChIKeyCCGZUWWAHFXPCP-UHFFFAOYSA-N
MW420.64 g/mol
LogP6.87
Rot. Bonds7

About 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane

4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 140653871) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID140653871
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C29H40O2/c1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29/h4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3
InChIKeyCCGZUWWAHFXPCP-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 140653871) is 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane is CCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1.
What is the InChIKey of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is CCGZUWWAHFXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29/h4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3.
What are the key properties of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 420.64 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 140653871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).