6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C21H36O — CID 139837444

IUPAC6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCCCC1CCC(CCC2CCC3CC(=O)CCC3C2)CC1
InChIInChI=1S/C21H36O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-20-15-21(22)13-12-19(20)14-18/h16-20H,2-15H2,1H3
InChIKeyMPDQYYDGRKNAKK-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds5

About 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 139837444) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID139837444
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCCCC1CCC(CCC2CCC3CC(=O)CCC3C2)CC1
InChIInChI=1S/C21H36O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-20-15-21(22)13-12-19(20)14-18/h16-20H,2-15H2,1H3
InChIKeyMPDQYYDGRKNAKK-UHFFFAOYSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 139837444) is 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CCCC1CCC(CCC2CCC3CC(=O)CCC3C2)CC1.
What is the InChIKey of 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is MPDQYYDGRKNAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-20-15-21(22)13-12-19(20)14-18/h16-20H,2-15H2,1H3.
What are the key properties of 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 304.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 139837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).