1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione

C21H36O2 — CID 90759801

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione
SMILESCCCC(C)CC(=O)CCCC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C21H36O2/c1-3-8-16(2)15-18(22)11-7-14-21(23)20-13-6-10-17-9-4-5-12-19(17)20/h16-17,19-20H,3-15H2,1-2H3
InChIKeyDHEMUUOHYKXITM-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.73
Rot. Bonds9

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione (PubChem CID 90759801) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione
PubChem CID90759801
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione
SMILESCCCC(C)CC(=O)CCCC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C21H36O2/c1-3-8-16(2)15-18(22)11-7-14-21(23)20-13-6-10-17-9-4-5-12-19(17)20/h16-17,19-20H,3-15H2,1-2H3
InChIKeyDHEMUUOHYKXITM-UHFFFAOYSA-N
XLogP5.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione (CID 90759801) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione is CCCC(C)CC(=O)CCCC(=O)C1CCCC2CCCCC21.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione?
The InChIKey is DHEMUUOHYKXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-8-16(2)15-18(22)11-7-14-21(23)20-13-6-10-17-9-4-5-12-19(17)20/h16-17,19-20H,3-15H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione has a molecular weight of 320.52 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione is sourced from PubChem (CID 90759801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).