ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen

C31H42O2 — CID 156810927

IUPACethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen
SMILESCC.CC(=O)CCCC1=Cc2cc(C(=O)C3CCC(C)CC3)ccc2C1c1ccc(C)cc1.[H][H]
InChIInChI=1S/C29H34O2.C2H6.H2/c1-19-7-11-22(12-8-19)28-24(6-4-5-21(3)30)17-26-18-25(15-16-27(26)28)29(31)23-13-9-20(2)10-14-23;1-2;/h7-8,11-12,15-18,20,23,28H,4-6,9-10,13-14H2,1-3H3;1-2H3;1H
InChIKeyOOPWWLHRCSEQLA-UHFFFAOYSA-N
MW446.68 g/mol
LogP8.56
Rot. Bonds7

About ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen

ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen (PubChem CID 156810927) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen
PubChem CID156810927
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Nameethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen
SMILESCC.CC(=O)CCCC1=Cc2cc(C(=O)C3CCC(C)CC3)ccc2C1c1ccc(C)cc1.[H][H]
InChIInChI=1S/C29H34O2.C2H6.H2/c1-19-7-11-22(12-8-19)28-24(6-4-5-21(3)30)17-26-18-25(15-16-27(26)28)29(31)23-13-9-20(2)10-14-23;1-2;/h7-8,11-12,15-18,20,23,28H,4-6,9-10,13-14H2,1-3H3;1-2H3;1H
InChIKeyOOPWWLHRCSEQLA-UHFFFAOYSA-N
XLogP8.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen?
The IUPAC name of ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen (CID 156810927) is ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen.
What is the SMILES notation for ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen?
The canonical SMILES for ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen is CC.CC(=O)CCCC1=Cc2cc(C(=O)C3CCC(C)CC3)ccc2C1c1ccc(C)cc1.[H][H].
What is the InChIKey of ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen?
The InChIKey is OOPWWLHRCSEQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2.C2H6.H2/c1-19-7-11-22(12-8-19)28-24(6-4-5-21(3)30)17-26-18-25(15-16-27(26)28)29(31)23-13-9-20(2)10-14-23;1-2;/h7-8,11-12,15-18,20,23,28H,4-6,9-10,13-14H2,1-3H3;1-2H3;1H.
What are the key properties of ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen?
ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen has a molecular weight of 446.68 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[5-(4-methylcyclohexanecarbonyl)-1-(4-methylphenyl)-1H-inden-2-yl]pentan-2-one;molecular hydrogen is sourced from PubChem (CID 156810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).