1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane

C19H29ClO2 — CID 89342404

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane
SMILESClC(COC12CC3CC(CC(C3)C1)C2)OC1CC2CCC1C2
InChIInChI=1S/C19H29ClO2/c20-18(22-17-7-12-1-2-16(17)6-12)11-21-19-8-13-3-14(9-19)5-15(4-13)10-19/h12-18H,1-11H2
InChIKeyYGYWVBDPFDQLDB-UHFFFAOYSA-N
MW324.89 g/mol
LogP4.74
Rot. Bonds5

About 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane

1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane (PubChem CID 89342404) has the molecular formula C19H29ClO2 and a molecular weight of 324.89 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane
PubChem CID89342404
Molecular FormulaC19H29ClO2
Molecular Weight324.89 g/mol
Exact Mass324.19
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane
SMILESClC(COC12CC3CC(CC(C3)C1)C2)OC1CC2CCC1C2
InChIInChI=1S/C19H29ClO2/c20-18(22-17-7-12-1-2-16(17)6-12)11-21-19-8-13-3-14(9-19)5-15(4-13)10-19/h12-18H,1-11H2
InChIKeyYGYWVBDPFDQLDB-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.89
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane (CID 89342404) is 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane is ClC(COC12CC3CC(CC(C3)C1)C2)OC1CC2CCC1C2.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane?
The InChIKey is YGYWVBDPFDQLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO2/c20-18(22-17-7-12-1-2-16(17)6-12)11-21-19-8-13-3-14(9-19)5-15(4-13)10-19/h12-18H,1-11H2.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane?
1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane has a molecular weight of 324.89 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-chloroethoxy]adamantane is sourced from PubChem (CID 89342404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).