1-(3-pentan-2-ylphenyl)adamantane

C21H30 — CID 173265544

IUPAC1-(3-pentan-2-ylphenyl)adamantane
SMILESCCCC(C)c1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30/c1-3-5-15(2)19-6-4-7-20(11-19)21-12-16-8-17(13-21)10-18(9-16)14-21/h4,6-7,11,15-18H,3,5,8-10,12-14H2,1-2H3
InChIKeyKEJSZUGETIJMMR-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.06
Rot. Bonds4

About 1-(3-pentan-2-ylphenyl)adamantane

1-(3-pentan-2-ylphenyl)adamantane (PubChem CID 173265544) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(3-pentan-2-ylphenyl)adamantane.

Molecular Properties

Compound Name1-(3-pentan-2-ylphenyl)adamantane
PubChem CID173265544
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name1-(3-pentan-2-ylphenyl)adamantane
SMILESCCCC(C)c1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30/c1-3-5-15(2)19-6-4-7-20(11-19)21-12-16-8-17(13-21)10-18(9-16)14-21/h4,6-7,11,15-18H,3,5,8-10,12-14H2,1-2H3
InChIKeyKEJSZUGETIJMMR-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pentan-2-ylphenyl)adamantane?
The IUPAC name of 1-(3-pentan-2-ylphenyl)adamantane (CID 173265544) is 1-(3-pentan-2-ylphenyl)adamantane.
What is the SMILES notation for 1-(3-pentan-2-ylphenyl)adamantane?
The canonical SMILES for 1-(3-pentan-2-ylphenyl)adamantane is CCCC(C)c1cccc(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(3-pentan-2-ylphenyl)adamantane?
The InChIKey is KEJSZUGETIJMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-3-5-15(2)19-6-4-7-20(11-19)21-12-16-8-17(13-21)10-18(9-16)14-21/h4,6-7,11,15-18H,3,5,8-10,12-14H2,1-2H3.
What are the key properties of 1-(3-pentan-2-ylphenyl)adamantane?
1-(3-pentan-2-ylphenyl)adamantane has a molecular weight of 282.47 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentan-2-ylphenyl)adamantane is sourced from PubChem (CID 173265544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).