4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C23H32O2 — CID 149372338

IUPAC4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCc1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C23H32O2/c1-14-3-7-20(8-4-14)25-15(2)24-10-9-16-11-19-13-21(16)23-18-6-5-17(12-18)22(19)23/h3-4,7-8,15-19,21-23H,5-6,9-13H2,1-2H3
InChIKeyYKAXNZZCMOMXHD-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.44
Rot. Bonds6

About 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 149372338) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID149372338
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCc1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C23H32O2/c1-14-3-7-20(8-4-14)25-15(2)24-10-9-16-11-19-13-21(16)23-18-6-5-17(12-18)22(19)23/h3-4,7-8,15-19,21-23H,5-6,9-13H2,1-2H3
InChIKeyYKAXNZZCMOMXHD-UHFFFAOYSA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.44
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-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 149372338) is 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane is Cc1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1.
What is the InChIKey of 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is YKAXNZZCMOMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-14-3-7-20(8-4-14)25-15(2)24-10-9-16-11-19-13-21(16)23-18-6-5-17(12-18)22(19)23/h3-4,7-8,15-19,21-23H,5-6,9-13H2,1-2H3.
What are the key properties of 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 340.51 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 149372338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).