3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one

C21H28O — CID 71357428

IUPAC3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one
SMILESCCCC1CCC(C2CCC(c3ccccc3)CC2)=CC1=O
InChIInChI=1S/C21H28O/c1-2-6-19-13-14-20(15-21(19)22)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3
InChIKeyDDNSIQVAPQQTQO-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.67
Rot. Bonds4

About 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one

3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one (PubChem CID 71357428) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one
PubChem CID71357428
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one
SMILESCCCC1CCC(C2CCC(c3ccccc3)CC2)=CC1=O
InChIInChI=1S/C21H28O/c1-2-6-19-13-14-20(15-21(19)22)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3
InChIKeyDDNSIQVAPQQTQO-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one (CID 71357428) is 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one is CCCC1CCC(C2CCC(c3ccccc3)CC2)=CC1=O.
What is the InChIKey of 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one?
The InChIKey is DDNSIQVAPQQTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-2-6-19-13-14-20(15-21(19)22)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,2,6,9-14H2,1H3.
What are the key properties of 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one?
3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one has a molecular weight of 296.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one is sourced from PubChem (CID 71357428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).